(6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

C63H56F2N8O3 — CID 167052670

IUPAC(6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)C(C)(CC(F)c4cc(-c5nc(OC6CCCC6)c6c(n5)[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@H]5CC6)c5ccccc5n4)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C63H56F2N8O3/c1-34-27-43(38-17-10-13-21-47(38)68-34)57-70-52(40-19-9-12-20-45(40)64)41-23-26-51-62(5,53(41)71-57)30-36(33-67)56(75)63(51,6)31-46(65)49-28-44(39-18-11-14-22-48(39)69-49)58-72-54-42(59(73-58)76-37-15-7-8-16-37)24-25-50-60(2,3)55(74)35(32-66)29-61(50,54)4/h9-14,17-22,27-30,37,46,50-51H,7-8,15-16,23-26,31H2,1-6H3/t46?,50-,51+,61-,62-,63?/m1/s1
InChIKeyNNBPPKZNDXMVPC-NZZDXIEWSA-N
MW1011.19 g/mol
LogP12.97
Rot. Bonds8

About (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 167052670) has the molecular formula C63H56F2N8O3 and a molecular weight of 1011.19 g/mol. Its IUPAC name is (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID167052670
Molecular FormulaC63H56F2N8O3
Molecular Weight1011.19 g/mol
Exact Mass1010.44
IUPAC Name(6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)C(C)(CC(F)c4cc(-c5nc(OC6CCCC6)c6c(n5)[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@H]5CC6)c5ccccc5n4)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C63H56F2N8O3/c1-34-27-43(38-17-10-13-21-47(38)68-34)57-70-52(40-19-9-12-20-45(40)64)41-23-26-51-62(5,53(41)71-57)30-36(33-67)56(75)63(51,6)31-46(65)49-28-44(39-18-11-14-22-48(39)69-49)58-72-54-42(59(73-58)76-37-15-7-8-16-37)24-25-50-60(2,3)55(74)35(32-66)29-61(50,54)4/h9-14,17-22,27-30,37,46,50-51H,7-8,15-16,23-26,31H2,1-6H3/t46?,50-,51+,61-,62-,63?/m1/s1
InChIKeyNNBPPKZNDXMVPC-NZZDXIEWSA-N
XLogP12.97
TPSA168.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.19
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 167052670) is (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)C(C)(CC(F)c4cc(-c5nc(OC6CCCC6)c6c(n5)[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@H]5CC6)c5ccccc5n4)[C@H]2CC3)c2ccccc2n1.
What is the InChIKey of (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is NNBPPKZNDXMVPC-NZZDXIEWSA-N. The full InChI is InChI=1S/C63H56F2N8O3/c1-34-27-43(38-17-10-13-21-47(38)68-34)57-70-52(40-19-9-12-20-45(40)64)41-23-26-51-62(5,53(41)71-57)30-36(33-67)56(75)63(51,6)31-46(65)49-28-44(39-18-11-14-22-48(39)69-49)58-72-54-42(59(73-58)76-37-15-7-8-16-37)24-25-50-60(2,3)55(74)35(32-66)29-61(50,54)4/h9-14,17-22,27-30,37,46,50-51H,7-8,15-16,23-26,31H2,1-6H3/t46?,50-,51+,61-,62-,63?/m1/s1.
What are the key properties of (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 1011.19 g/mol, XLogP of 12.97, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-2-[2-[2-[(6aS,10aR)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazolin-7-yl]-1-fluoroethyl]quinolin-4-yl]-4-cyclopentyloxy-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 167052670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).