(Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile

C45H55F2N7O2 — CID 172595971

About (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile

(Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile (PubChem CID 172595971) has the molecular formula C45H55F2N7O2 and a molecular weight of 763.98 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile
• PubChem CID: 172595971
• Molecular Formula: C45H55F2N7O2
• Molecular Weight: 763.98 g/mol
• Exact Mass: 763.44
• IUPAC Name: (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile
• SMILES: CCCCCC(C)(COc1nc(N2CCCN=C(/C=C(\N)C#N)C2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)cc2n1)=NC(C)C(C)C=3)CC(F)CC
• InChI: InChI=1S/C45H55F2N7O2/c1-7-10-11-15-45(6,23-30(46)8-2)26-56-44-52-39-22-36(35-21-33(55)19-29-13-14-38(47)34(9-3)40(29)35)42-37(18-27(4)28(5)51-42)41(39)43(53-44)54-17-12-16-50-32(25-54)20-31(49)24-48/h13-14,18-22,27-28,30,55H,7-12,15-17,23,25-26,49H2,1-6H3/b31-20-
• InChIKey: XQVLQIALPGBLQA-GTWSWNCMSA-N
• XLogP: 8.42
• TPSA: 133.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.98
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile (CID 172595971) is (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile is CCCCCC(C)(COc1nc(N2CCCN=C(/C=C(\N)C#N)C2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)cc2n1)=NC(C)C(C)C=3)CC(F)CC.

What is the InChIKey of (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile?

The InChIKey is XQVLQIALPGBLQA-GTWSWNCMSA-N. The full InChI is InChI=1S/C45H55F2N7O2/c1-7-10-11-15-45(6,23-30(46)8-2)26-56-44-52-39-22-36(35-21-33(55)19-29-13-14-38(47)34(9-3)40(29)35)42-37(18-27(4)28(5)51-42)41(39)43(53-44)54-17-12-16-50-32(25-54)20-31(49)24-48/h13-14,18-22,27-28,30,55H,7-12,15-17,23,25-26,49H2,1-6H3/b31-20-.

What are the key properties of (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile?

(Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile has a molecular weight of 763.98 g/mol, XLogP of 8.42, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 172595971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).