(1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C25H21ClN2O3 — CID 75410025

IUPAC(1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1[C@@H]2C[C@@H](CN2C(=O)c2ccc(Cl)cc2)Oc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C25H21ClN2O3/c26-19-12-10-18(11-13-19)24(29)28-16-20-14-22(28)25(30)27(15-17-6-2-1-3-7-17)21-8-4-5-9-23(21)31-20/h1-13,20,22H,14-16H2/t20-,22-/m0/s1
InChIKeyODOOMHNVYQDDLS-UNMCSNQZSA-N
MW432.91 g/mol
LogP4.55
Rot. Bonds3

About (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410025) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410025
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1[C@@H]2C[C@@H](CN2C(=O)c2ccc(Cl)cc2)Oc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C25H21ClN2O3/c26-19-12-10-18(11-13-19)24(29)28-16-20-14-22(28)25(30)27(15-17-6-2-1-3-7-17)21-8-4-5-9-23(21)31-20/h1-13,20,22H,14-16H2/t20-,22-/m0/s1
InChIKeyODOOMHNVYQDDLS-UNMCSNQZSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one with MolForge

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Related Compounds

(1S,11S)-12-benzoyl-9-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75528954
9-benzyl-12-(3,3-dimethylbutanoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162811046
9-benzyl-10-oxo-N-phenyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 162878570
12-(4-methoxybenzoyl)-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162997443
9-(pyridin-3-ylmethyl)-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798401
9,12-dibenzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798558
12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162818340
9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798889
12-(4-methoxybenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798371
12-(2-phenylacetyl)-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162818467
12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163003528
4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid
CID 162797918

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410025) is (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is O=C1[C@@H]2C[C@@H](CN2C(=O)c2ccc(Cl)cc2)Oc2ccccc2N1Cc1ccccc1.
What is the InChIKey of (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is ODOOMHNVYQDDLS-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-19-12-10-18(11-13-19)24(29)28-16-20-14-22(28)25(30)27(15-17-6-2-1-3-7-17)21-8-4-5-9-23(21)31-20/h1-13,20,22H,14-16H2/t20-,22-/m0/s1.
What are the key properties of (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 432.91 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-9-benzyl-12-(4-chlorobenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).