(6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C30H24F2N4O — CID 135131585

IUPAC(6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[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/C30H24F2N4O/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/h3-8,11-13,16,23,37H,9-10,14H2,1-2H3/t16-,23-,30-/m1/s1
InChIKeyFWSJDKMRGGIPGU-KVQLGQPFSA-N
MW494.55 g/mol
LogP6.83
Rot. Bonds2

About (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131585) has the molecular formula C30H24F2N4O and a molecular weight of 494.55 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID135131585
Molecular FormulaC30H24F2N4O
Molecular Weight494.55 g/mol
Exact Mass494.19
IUPAC Name(6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[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/C30H24F2N4O/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/h3-8,11-13,16,23,37H,9-10,14H2,1-2H3/t16-,23-,30-/m1/s1
InChIKeyFWSJDKMRGGIPGU-KVQLGQPFSA-N
XLogP6.83
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131585) is (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[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,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is FWSJDKMRGGIPGU-KVQLGQPFSA-N. The full InChI is InChI=1S/C30H24F2N4O/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/h3-8,11-13,16,23,37H,9-10,14H2,1-2H3/t16-,23-,30-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 494.55 g/mol, XLogP of 6.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-(2,4-difluorophenyl)-8-hydroxy-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).