N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen

C121H140F8N14O17 — CID 161376263

About N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen

N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen (PubChem CID 161376263) has the molecular formula C121H140F8N14O17 and a molecular weight of 2214.52 g/mol. Its IUPAC name is N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen
• PubChem CID: 161376263
• Molecular Formula: C121H140F8N14O17
• Molecular Weight: 2214.52 g/mol
• Exact Mass: 2213.04
• IUPAC Name: N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen
• SMILES: CC1(c2cc(F)c(NC(=O)C3CNc4ccccc4O3)cc2O)CCCCC1.CNCC#Cc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2cc(OC(C)(F)F)ccc2O1.Cc1ccc(NC(=O)C2CNc3cc(OC(C)(F)F)ccc3O2)c(C#CCN2CCNCC2)c1.Cc1ccc(NC(=O)C2CNc3cc(OC(C)(F)F)ccc3O2)c(C#CCN2CCOCC2)c1.Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3(C)CCCCC3)cc1F)O2.[H][H].[H][H]
• InChI: InChI=1S/C26H29F2N3O4.C25H28F2N4O3.C25H27F2N3O4.C23H27FN2O3.C22H25FN2O3.2H2/c1-26(27,28)35-18-9-10-23-21(13-18)30-15-24(34-23)25(33)31-20-14-22(32)19(16-6-3-4-7-16)12-17(20)8-5-11-29-2;1-17-5-7-20(18(14-17)4-3-11-31-12-9-28-10-13-31)30-24(32)23-16-29-21-15-19(34-25(2,26)27)6-8-22(21)33-23;1-17-5-7-20(18(14-17)4-3-9-30-10-12-32-13-11-30)29-24(31)23-16-28-21-15-19(34-25(2,26)27)6-8-22(21)33-23;1-14-6-7-20-18(10-14)25-13-21(29-20)22(28)26-17-12-19(27)15(11-16(17)24)23(2)8-4-3-5-9-23;1-22(9-5-2-6-10-22)14-11-15(23)17(12-18(14)26)25-21(27)20-13-24-16-7-3-4-8-19(16)28-20;;/h9-10,12-14,16,24,29-30,32H,3-4,6-7,11,15H2,1-2H3,(H,31,33);5-8,14-15,23,28-29H,9-13,16H2,1-2H3,(H,30,32);5-8,14-15,23,28H,9-13,16H2,1-2H3,(H,29,31);6-7,10-12,21,25,27H,3-5,8-9,13H2,1-2H3,(H,26,28);3-4,7-8,11-12,20,24,26H,2,5-6,9-10,13H2,1H3,(H,25,27);2*1H
• InChIKey: VRCUETIRVNEQIN-UHFFFAOYSA-N
• XLogP: 20.89
• TPSA: 379.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2214.52
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen?

The IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen (CID 161376263) is N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen?

The canonical SMILES for N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen is CC1(c2cc(F)c(NC(=O)C3CNc4ccccc4O3)cc2O)CCCCC1.CNCC#Cc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2cc(OC(C)(F)F)ccc2O1.Cc1ccc(NC(=O)C2CNc3cc(OC(C)(F)F)ccc3O2)c(C#CCN2CCNCC2)c1.Cc1ccc(NC(=O)C2CNc3cc(OC(C)(F)F)ccc3O2)c(C#CCN2CCOCC2)c1.Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3(C)CCCCC3)cc1F)O2.[H][H].[H][H].

What is the InChIKey of N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen?

The InChIKey is VRCUETIRVNEQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O4.C25H28F2N4O3.C25H27F2N3O4.C23H27FN2O3.C22H25FN2O3.2H2/c1-26(27,28)35-18-9-10-23-21(13-18)30-15-24(34-23)25(33)31-20-14-22(32)19(16-6-3-4-7-16)12-17(20)8-5-11-29-2;1-17-5-7-20(18(14-17)4-3-11-31-12-9-28-10-13-31)30-24(32)23-16-29-21-15-19(34-25(2,26)27)6-8-22(21)33-23;1-17-5-7-20(18(14-17)4-3-9-30-10-12-32-13-11-30)29-24(31)23-16-28-21-15-19(34-25(2,26)27)6-8-22(21)33-23;1-14-6-7-20-18(10-14)25-13-21(29-20)22(28)26-17-12-19(27)15(11-16(17)24)23(2)8-4-3-5-9-23;1-22(9-5-2-6-10-22)14-11-15(23)17(12-18(14)26)25-21(27)20-13-24-16-7-3-4-8-19(16)28-20;;/h9-10,12-14,16,24,29-30,32H,3-4,6-7,11,15H2,1-2H3,(H,31,33);5-8,14-15,23,28-29H,9-13,16H2,1-2H3,(H,30,32);5-8,14-15,23,28H,9-13,16H2,1-2H3,(H,29,31);6-7,10-12,21,25,27H,3-5,8-9,13H2,1-2H3,(H,26,28);3-4,7-8,11-12,20,24,26H,2,5-6,9-10,13H2,1H3,(H,25,27);2*1H.

What are the key properties of N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen?

N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen has a molecular weight of 2214.52 g/mol, XLogP of 20.89, 22 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;6-(1,1-difluoroethoxy)-N-[4-methyl-2-(3-piperazin-1-ylprop-1-ynyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 161376263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).