(6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C30H22F2N4O — CID 135131586

IUPAC(6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(F)cc4F)c3CC[C@H]12
InChIInChI=1S/C30H22F2N4O/c1-16-23-10-9-22-26(21-8-7-18(31)13-24(21)32)35-29(20-11-12-34-25-6-4-3-5-19(20)25)36-28(22)30(23,2)14-17(15-33)27(16)37/h3-8,11-14,16,23H,9-10H2,1-2H3/t16-,23-,30-/m1/s1
InChIKeyLDNDBDOVWODRKG-KVQLGQPFSA-N
MW492.53 g/mol
LogP6.13
Rot. Bonds2

About (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131586) has the molecular formula C30H22F2N4O and a molecular weight of 492.53 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131586
Molecular FormulaC30H22F2N4O
Molecular Weight492.53 g/mol
Exact Mass492.18
IUPAC Name(6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(F)cc4F)c3CC[C@H]12
InChIInChI=1S/C30H22F2N4O/c1-16-23-10-9-22-26(21-8-7-18(31)13-24(21)32)35-29(20-11-12-34-25-6-4-3-5-19(20)25)36-28(22)30(23,2)14-17(15-33)27(16)37/h3-8,11-14,16,23H,9-10H2,1-2H3/t16-,23-,30-/m1/s1
InChIKeyLDNDBDOVWODRKG-KVQLGQPFSA-N
XLogP6.13
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131586) is (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(F)cc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is LDNDBDOVWODRKG-KVQLGQPFSA-N. The full InChI is InChI=1S/C30H22F2N4O/c1-16-23-10-9-22-26(21-8-7-18(31)13-24(21)32)35-29(20-11-12-34-25-6-4-3-5-19(20)25)36-28(22)30(23,2)14-17(15-33)27(16)37/h3-8,11-14,16,23H,9-10H2,1-2H3/t16-,23-,30-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 492.53 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(2,4-difluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).