(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C29H27ClFN3O4 — CID 98421037

IUPAC(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C29H27ClFN3O4/c30-23-11-9-21(10-12-23)27(36)33-15-13-29(14-16-33)34(28(37)22-7-4-8-24(31)17-22)25(19-38-29)26(35)32-18-20-5-2-1-3-6-20/h1-12,17,25H,13-16,18-19H2,(H,32,35)/t25-/m0/s1
InChIKeyLUIPMMKHRWVCRA-VWLOTQADSA-N
MW536.00 g/mol
LogP4.27
Rot. Bonds5

About (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 98421037) has the molecular formula C29H27ClFN3O4 and a molecular weight of 536.00 g/mol. Its IUPAC name is (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID98421037
Molecular FormulaC29H27ClFN3O4
Molecular Weight536.00 g/mol
Exact Mass535.17
IUPAC Name(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C29H27ClFN3O4/c30-23-11-9-21(10-12-23)27(36)33-15-13-29(14-16-33)34(28(37)22-7-4-8-24(31)17-22)25(19-38-29)26(35)32-18-20-5-2-1-3-6-20/h1-12,17,25H,13-16,18-19H2,(H,32,35)/t25-/m0/s1
InChIKeyLUIPMMKHRWVCRA-VWLOTQADSA-N
XLogP4.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.00
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide 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

8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821257
4-(3-fluorobenzoyl)-8-(4-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821255
(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136893
(3R)-4-benzoyl-N-benzyl-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478123
(3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138602
(3R)-N-benzyl-8-(3-methoxybenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138038
(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136857
(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137510
N-benzyl-8-(cyclobutanecarbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820775
(3R)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138542
4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820917
8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821032

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 98421037) is (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NCc1ccccc1)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1cccc(F)c1.
What is the InChIKey of (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is LUIPMMKHRWVCRA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27ClFN3O4/c30-23-11-9-21(10-12-23)27(36)33-15-13-29(14-16-33)34(28(37)22-7-4-8-24(31)17-22)25(19-38-29)26(35)32-18-20-5-2-1-3-6-20/h1-12,17,25H,13-16,18-19H2,(H,32,35)/t25-/m0/s1.
What are the key properties of (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 536.00 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 98421037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).