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

C62H54F2N8O3 — CID 146539594

IUPAC(6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-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@H](C)[C@H]5CC6)c5ccccc5n4)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C62H54F2N8O3/c1-33-26-43(38-16-9-12-20-48(38)67-33)57-69-52(40-18-8-11-19-46(40)63)41-23-25-51-61(4,54(41)70-57)29-36(32-66)56(74)62(51,5)30-47(64)50-27-44(39-17-10-13-21-49(39)68-50)58-71-55-42(59(72-58)75-37-14-6-7-15-37)22-24-45-34(2)53(73)35(31-65)28-60(45,55)3/h8-13,16-21,26-29,34,37,45,47,51H,6-7,14-15,22-25,30H2,1-5H3/t34-,45-,47?,51+,60-,61-,62?/m1/s1
InChIKeyPARWDKAAIWTQRN-XDRHSEADSA-N
MW997.16 g/mol
LogP12.58
Rot. Bonds8

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

(6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 146539594) has the molecular formula C62H54F2N8O3 and a molecular weight of 997.16 g/mol. Its IUPAC name is (6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID146539594
Molecular FormulaC62H54F2N8O3
Molecular Weight997.16 g/mol
Exact Mass996.43
IUPAC Name(6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-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@H](C)[C@H]5CC6)c5ccccc5n4)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C62H54F2N8O3/c1-33-26-43(38-16-9-12-20-48(38)67-33)57-69-52(40-18-8-11-19-46(40)63)41-23-25-51-61(4,54(41)70-57)29-36(32-66)56(74)62(51,5)30-47(64)50-27-44(39-17-10-13-21-49(39)68-50)58-71-55-42(59(72-58)75-37-14-6-7-15-37)22-24-45-34(2)53(73)35(31-65)28-60(45,55)3/h8-13,16-21,26-29,34,37,45,47,51H,6-7,14-15,22-25,30H2,1-5H3/t34-,45-,47?,51+,60-,61-,62?/m1/s1
InChIKeyPARWDKAAIWTQRN-XDRHSEADSA-N
XLogP12.58
TPSA168.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.16
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-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)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 146539594) is (6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-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@H](C)[C@H]5CC6)c5ccccc5n4)[C@H]2CC3)c2ccccc2n1.
What is the InChIKey of (6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is PARWDKAAIWTQRN-XDRHSEADSA-N. The full InChI is InChI=1S/C62H54F2N8O3/c1-33-26-43(38-16-9-12-20-48(38)67-33)57-69-52(40-18-8-11-19-46(40)63)41-23-25-51-61(4,54(41)70-57)29-36(32-66)56(74)62(51,5)30-47(64)50-27-44(39-17-10-13-21-49(39)68-50)58-71-55-42(59(72-58)75-37-14-6-7-15-37)22-24-45-34(2)53(73)35(31-65)28-60(45,55)3/h8-13,16-21,26-29,34,37,45,47,51H,6-7,14-15,22-25,30H2,1-5H3/t34-,45-,47?,51+,60-,61-,62?/m1/s1.
What are the key properties of (6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 997.16 g/mol, XLogP of 12.58, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-7-[2-[4-[(6aR,7R,10aS)-9-cyano-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]-2-fluoroethyl]-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146539594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).