(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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 CID | 146539594 |
| Molecular Formula | C62H54F2N8O3 |
| Molecular Weight | 997.16 g/mol |
| Exact Mass | 996.43 |
| 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | PARWDKAAIWTQRN-XDRHSEADSA-N |
| XLogP | 12.58 |
| TPSA | 168.29 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 75 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 997.16 |
| LogP ≤ 5 | 12.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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).
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Sources
- PubChem CID 146539594 — identifiers, structure, computed properties (public domain)
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