1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

C81H79FN10O11 — CID 162175149

About 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen

1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (PubChem CID 162175149) has the molecular formula C81H79FN10O11 and a molecular weight of 1387.58 g/mol. Its IUPAC name is 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
• PubChem CID: 162175149
• Molecular Formula: C81H79FN10O11
• Molecular Weight: 1387.58 g/mol
• Exact Mass: 1386.59
• IUPAC Name: 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
• SMILES: CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(C(=O)N(C)C)ccc2-n2cccc23)cc1OC.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccnc2Oc2ccc(F)cc2)CC1.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(C3(O)COC3)cc2)CC1.[H][H]
• InChI: InChI=1S/C28H31N3O4.C27H23FN4O3.C26H23N3O4.H2/c1-5-19-8-9-21(17-23(19)34-4)27(33)30-15-12-28(13-16-30)25-7-6-14-31(25)22-11-10-20(18-24(22)35-28)26(32)29(2)3;1-31-24-20-5-2-3-7-23(20)35-27(22(24)17-30-31)12-15-32(16-13-27)26(33)21-6-4-14-29-25(21)34-19-10-8-18(28)9-11-19;27-15-20-9-10-23-26(33-22-4-2-1-3-21(22)29(20)23)11-13-28(14-12-26)24(30)18-5-7-19(8-6-18)25(31)16-32-17-25;/h6-11,14,17-18H,5,12-13,15-16H2,1-4H3;2-11,14,17H,12-13,15-16H2,1H3;1-10,31H,11-14,16-17H2;1H
• InChIKey: ZOHIRRVBLMHZTQ-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 221.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.58
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The IUPAC name of 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen (CID 162175149) is 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen.

What is the SMILES notation for 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The canonical SMILES for 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is CCc1ccc(C(=O)N2CCC3(CC2)Oc2cc(C(=O)N(C)C)ccc2-n2cccc23)cc1OC.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccnc2Oc2ccc(F)cc2)CC1.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(C3(O)COC3)cc2)CC1.[H][H].

What is the InChIKey of 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

The InChIKey is ZOHIRRVBLMHZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4.C27H23FN4O3.C26H23N3O4.H2/c1-5-19-8-9-21(17-23(19)34-4)27(33)30-15-12-28(13-16-30)25-7-6-14-31(25)22-11-10-20(18-24(22)35-28)26(32)29(2)3;1-31-24-20-5-2-3-7-23(20)35-27(22(24)17-30-31)12-15-32(16-13-27)26(33)21-6-4-14-29-25(21)34-19-10-8-18(28)9-11-19;27-15-20-9-10-23-26(33-22-4-2-1-3-21(22)29(20)23)11-13-28(14-12-26)24(30)18-5-7-19(8-6-18)25(31)16-32-17-25;/h6-11,14,17-18H,5,12-13,15-16H2,1-4H3;2-11,14,17H,12-13,15-16H2,1H3;1-10,31H,11-14,16-17H2;1H.

What are the key properties of 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen?

1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen has a molecular weight of 1387.58 g/mol, XLogP of 12.55, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethyl-3-methoxybenzoyl)-N,N-dimethylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carboxamide;[2-(4-fluorophenoxy)-3-pyridinyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[4-(3-hydroxyoxetan-3-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen is sourced from PubChem (CID 162175149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).