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

C29H30FN3O3 — CID 135131949

IUPAC(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde
SMILESC[C@H]1C(=O)C(C=O)C[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C29H30FN3O3/c1-16-22-11-10-21-26(29(22,2)14-17(15-34)25(16)35)32-27(33-28(21)36-18-6-3-4-7-18)20-12-13-31-24-19(20)8-5-9-23(24)30/h5,8-9,12-13,15-18,22H,3-4,6-7,10-11,14H2,1-2H3/t16-,17?,22-,29-/m1/s1
InChIKeyVXPHTRNUMRZUSJ-SXZQVLMOSA-N
MW487.58 g/mol
LogP5.40
Rot. Bonds4

About (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde

(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde (PubChem CID 135131949) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde
PubChem CID135131949
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde
SMILESC[C@H]1C(=O)C(C=O)C[C@@]2(C)c3nc(-c4ccnc5c(F)cccc45)nc(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C29H30FN3O3/c1-16-22-11-10-21-26(29(22,2)14-17(15-34)25(16)35)32-27(33-28(21)36-18-6-3-4-7-18)20-12-13-31-24-19(20)8-5-9-23(24)30/h5,8-9,12-13,15-18,22H,3-4,6-7,10-11,14H2,1-2H3/t16-,17?,22-,29-/m1/s1
InChIKeyVXPHTRNUMRZUSJ-SXZQVLMOSA-N
XLogP5.40
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde?
The IUPAC name of (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde (CID 135131949) is (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde.
What is the SMILES notation for (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde?
The canonical SMILES for (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde is C[C@H]1C(=O)C(C=O)C[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-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde?
The InChIKey is VXPHTRNUMRZUSJ-SXZQVLMOSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-16-22-11-10-21-26(29(22,2)14-17(15-34)25(16)35)32-27(33-28(21)36-18-6-3-4-7-18)20-12-13-31-24-19(20)8-5-9-23(24)30/h5,8-9,12-13,15-18,22H,3-4,6-7,10-11,14H2,1-2H3/t16-,17?,22-,29-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde?
(6aR,7R,10aR)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde has a molecular weight of 487.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde is sourced from PubChem (CID 135131949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).