(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane

C31H38FN3O2 — CID 142378220

IUPAC(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane
SMILESCCC.C[C@H]1C(=O)CC[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C28H30FN3O2.C3H8/c1-16-21-11-10-20-25(28(21,2)14-12-23(16)33)31-26(32-27(20)34-17-6-3-4-7-17)19-13-15-30-24-18(19)8-5-9-22(24)29;1-3-2/h5,8-9,13,15-17,21H,3-4,6-7,10-12,14H2,1-2H3;3H2,1-2H3/t16-,21-,28-;/m1./s1
InChIKeyBUJMSOKWIZHKMO-QZBYPZENSA-N
MW503.66 g/mol
LogP7.39
Rot. Bonds3

About (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane

(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane (PubChem CID 142378220) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane
PubChem CID142378220
Molecular FormulaC31H38FN3O2
Molecular Weight503.66 g/mol
Exact Mass503.29
IUPAC Name(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane
SMILESCCC.C[C@H]1C(=O)CC[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C28H30FN3O2.C3H8/c1-16-21-11-10-20-25(28(21,2)14-12-23(16)33)31-26(32-27(20)34-17-6-3-4-7-17)19-13-15-30-24-18(19)8-5-9-22(24)29;1-3-2/h5,8-9,13,15-17,21H,3-4,6-7,10-12,14H2,1-2H3;3H2,1-2H3/t16-,21-,28-;/m1./s1
InChIKeyBUJMSOKWIZHKMO-QZBYPZENSA-N
XLogP7.39
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane with MolForge

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Related Compounds

(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131923
4-[4-(2-Pyridin-3-ylquinazolin-4-yl)oxyphenyl]butan-2-one
CID 2526986
(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131750
(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131955
(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
4-(2-methyl-4-(((1S,2S)-2-(quinolin-2-yl)cyclopropyl)methoxy) pyrimidin-5-yl)cyclohexanone
CID 90182253
(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131638
(6aR,7R,10aR)-4-methoxy-7,10a-dimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 135131824
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131843
(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131922
(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131937
(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131956

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane?
The IUPAC name of (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane (CID 142378220) is (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane.
What is the SMILES notation for (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane?
The canonical SMILES for (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane is CCC.C[C@H]1C(=O)CC[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane?
The InChIKey is BUJMSOKWIZHKMO-QZBYPZENSA-N. The full InChI is InChI=1S/C28H30FN3O2.C3H8/c1-16-21-11-10-20-25(28(21,2)14-12-23(16)33)31-26(32-27(20)34-17-6-3-4-7-17)19-13-15-30-24-18(19)8-5-9-22(24)29;1-3-2/h5,8-9,13,15-17,21H,3-4,6-7,10-12,14H2,1-2H3;3H2,1-2H3/t16-,21-,28-;/m1./s1.
What are the key properties of (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane?
(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane has a molecular weight of 503.66 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;propane is sourced from PubChem (CID 142378220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).