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

C30H29FN4O2 — CID 135132127

IUPAC(6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C30H29FN4O2/c1-17-24-12-11-22-27(30(24,2)14-18(16-32)26(17)36)34-28(35-29(22)37-20-7-3-4-8-20)23-13-19(15-31)33-25-10-6-5-9-21(23)25/h5-6,9-10,13-14,17,20,24H,3-4,7-8,11-12,15H2,1-2H3/t17-,24-,30-/m1/s1
InChIKeyBQKLRRBMZHEHII-CVKCXFIYSA-N
MW496.59 g/mol
LogP5.97
Rot. Bonds4

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

(6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135132127) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135132127
Molecular FormulaC30H29FN4O2
Molecular Weight496.59 g/mol
Exact Mass496.23
IUPAC Name(6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C30H29FN4O2/c1-17-24-12-11-22-27(30(24,2)14-18(16-32)26(17)36)34-28(35-29(22)37-20-7-3-4-8-20)23-13-19(15-31)33-25-10-6-5-9-21(23)25/h5-6,9-10,13-14,17,20,24H,3-4,7-8,11-12,15H2,1-2H3/t17-,24-,30-/m1/s1
InChIKeyBQKLRRBMZHEHII-CVKCXFIYSA-N
XLogP5.97
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-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-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135132127) is (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-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(-c4cc(CF)nc5ccccc45)nc(OC4CCCC4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is BQKLRRBMZHEHII-CVKCXFIYSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-17-24-12-11-22-27(30(24,2)14-18(16-32)26(17)36)34-28(35-29(22)37-20-7-3-4-8-20)23-13-19(15-31)33-25-10-6-5-9-21(23)25/h5-6,9-10,13-14,17,20,24H,3-4,7-8,11-12,15H2,1-2H3/t17-,24-,30-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 496.59 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135132127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).