15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one

C27H32ClFN2O4 — CID 110064554

IUPAC15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
SMILESCOc1ccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cc1F
InChIInChI=1S/C27H32ClFN2O4/c1-34-24-8-6-19(16-22(24)29)26(33)31-13-11-27(12-14-31)10-4-2-3-5-15-35-23-9-7-20(28)17-21(23)25(32)30-18-27/h6-9,16-17H,2-5,10-15,18H2,1H3,(H,30,32)
InChIKeyQCXONUKZHISOPT-UHFFFAOYSA-N
MW503.01 g/mol
LogP5.48
Rot. Bonds2

About 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one

15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one (PubChem CID 110064554) has the molecular formula C27H32ClFN2O4 and a molecular weight of 503.01 g/mol. Its IUPAC name is 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one.

Molecular Properties

Compound Name15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
PubChem CID110064554
Molecular FormulaC27H32ClFN2O4
Molecular Weight503.01 g/mol
Exact Mass502.20
IUPAC Name15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
SMILESCOc1ccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cc1F
InChIInChI=1S/C27H32ClFN2O4/c1-34-24-8-6-19(16-22(24)29)26(33)31-13-11-27(12-14-31)10-4-2-3-5-15-35-23-9-7-20(28)17-21(23)25(32)30-18-27/h6-9,16-17H,2-5,10-15,18H2,1H3,(H,30,32)
InChIKeyQCXONUKZHISOPT-UHFFFAOYSA-N
XLogP5.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one with MolForge

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

Launch Full Analysis

Related Compounds

14-chloro-1'-(3,5-dimethoxybenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068987
1'-(1,3-benzodioxole-5-carbonyl)-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068181
14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133066089
14-chloro-1'-(2,5-difluorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069184
16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one
CID 133066492
14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069039
15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069021
15-chloro-1'-(1H-indole-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133070391
14-chloro-1'-(2-phenylacetyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069148
(4R)-17-chloro-8-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066030
14-chloro-1'-(4,4-difluorocyclohexanecarbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,3'-piperidine]-11-one
CID 133066070
15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069095

Frequently Asked Questions

What is the IUPAC name of 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The IUPAC name of 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one (CID 110064554) is 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one.
What is the SMILES notation for 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The canonical SMILES for 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one is COc1ccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cc1F.
What is the InChIKey of 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The InChIKey is QCXONUKZHISOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O4/c1-34-24-8-6-19(16-22(24)29)26(33)31-13-11-27(12-14-31)10-4-2-3-5-15-35-23-9-7-20(28)17-21(23)25(32)30-18-27/h6-9,16-17H,2-5,10-15,18H2,1H3,(H,30,32).
What are the key properties of 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one has a molecular weight of 503.01 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one is sourced from PubChem (CID 110064554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).