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

C28H30FN3O2 — CID 135132129

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
SMILESC[C@H]1C(=O)CC[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C28H30FN3O2/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/h5,8-9,13,15-17,21H,3-4,6-7,10-12,14H2,1-2H3/t16-,21-,28-/m1/s1
InChIKeyQIKUSIJBXKFQEI-MOFFZTGCSA-N
MW459.57 g/mol
LogP5.97
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

(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 135132129) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 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.

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
PubChem CID135132129
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
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
SMILESC[C@H]1C(=O)CC[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C28H30FN3O2/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/h5,8-9,13,15-17,21H,3-4,6-7,10-12,14H2,1-2H3/t16-,21-,28-/m1/s1
InChIKeyQIKUSIJBXKFQEI-MOFFZTGCSA-N
XLogP5.97
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.97
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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 135132129) 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.
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?
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 is 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?
The InChIKey is QIKUSIJBXKFQEI-MOFFZTGCSA-N. The full InChI is InChI=1S/C28H30FN3O2/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/h5,8-9,13,15-17,21H,3-4,6-7,10-12,14H2,1-2H3/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?
(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 459.57 g/mol, XLogP of 5.97, 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 is sourced from PubChem (CID 135132129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).