(6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C58H44F2N8O2 — CID 142378062

About (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 142378062) has the molecular formula C58H44F2N8O2 and a molecular weight of 923.04 g/mol. Its IUPAC name is (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

• Compound Name: (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• PubChem CID: 142378062
• Molecular Formula: C58H44F2N8O2
• Molecular Weight: 923.04 g/mol
• Exact Mass: 922.36
• IUPAC Name: (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
• SMILES: C[C@@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5c(-c6ccc(F)c(-c7nc(-c8ccnc(C9CC9)c8)nc8c7C[C@@H]7[C@@H](C)C(=O)C(C#N)=C[C@@]87C)c6)cccc45)nc(-c4ccccc4F)c3CC[C@@H]12
• InChI: InChI=1S/C58H44F2N8O2/c1-29-43-16-15-40-49(39-8-5-6-11-45(39)59)66-56(68-53(40)57(43,3)25-34(27-61)51(29)69)38-19-21-64-48-36(9-7-10-37(38)48)32-14-17-46(60)41(22-32)50-42-24-44-30(2)52(70)35(28-62)26-58(44,4)54(42)67-55(65-50)33-18-20-63-47(23-33)31-12-13-31/h5-11,14,17-23,25-26,29-31,43-44H,12-13,15-16,24H2,1-4H3/t29-,30+,43-,44+,57+,58+/m0/s1
• InChIKey: NXEVQBAFKIRNLJ-KFSIULNJSA-N
• XLogP: 11.29
• TPSA: 159.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.04
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

The IUPAC name of (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 142378062) is (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

What is the SMILES notation for (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

The canonical SMILES for (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5c(-c6ccc(F)c(-c7nc(-c8ccnc(C9CC9)c8)nc8c7C[C@@H]7[C@@H](C)C(=O)C(C#N)=C[C@@]87C)c6)cccc45)nc(-c4ccccc4F)c3CC[C@@H]12.

What is the InChIKey of (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

The InChIKey is NXEVQBAFKIRNLJ-KFSIULNJSA-N. The full InChI is InChI=1S/C58H44F2N8O2/c1-29-43-16-15-40-49(39-8-5-6-11-45(39)59)66-56(68-53(40)57(43,3)25-34(27-61)51(29)69)38-19-21-64-48-36(9-7-10-37(38)48)32-14-17-46(60)41(22-32)50-42-24-44-30(2)52(70)35(28-62)26-58(44,4)54(42)67-55(65-50)33-18-20-63-47(23-33)31-12-13-31/h5-11,14,17-23,25-26,29-31,43-44H,12-13,15-16,24H2,1-4H3/t29-,30+,43-,44+,57+,58+/m0/s1.

What are the key properties of (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?

(6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 923.04 g/mol, XLogP of 11.29, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7S,10aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(2-cyclopropyl-4-pyridinyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).