(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C24H22ClN3O2 — CID 75410239

IUPAC(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1[C@@H]2C[C@@H](CN2Cc2ccccc2Cl)Oc2ccccc2N1Cc1cccnc1
InChIInChI=1S/C24H22ClN3O2/c25-20-8-2-1-7-18(20)15-27-16-19-12-22(27)24(29)28(14-17-6-5-11-26-13-17)21-9-3-4-10-23(21)30-19/h1-11,13,19,22H,12,14-16H2/t19-,22-/m0/s1
InChIKeyDPIPKSHWCNBLAL-UGKGYDQZSA-N
MW419.91 g/mol
LogP4.30
Rot. Bonds4

About (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410239) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410239
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1[C@@H]2C[C@@H](CN2Cc2ccccc2Cl)Oc2ccccc2N1Cc1cccnc1
InChIInChI=1S/C24H22ClN3O2/c25-20-8-2-1-7-18(20)15-27-16-19-12-22(27)24(29)28(14-17-6-5-11-26-13-17)21-9-3-4-10-23(21)30-19/h1-11,13,19,22H,12,14-16H2/t19-,22-/m0/s1
InChIKeyDPIPKSHWCNBLAL-UGKGYDQZSA-N
XLogP4.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-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

12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162994641
(1S,11S)-12-[(4-methoxyphenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410235
(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410263
9,12-dibenzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798558
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
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
(1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410189
9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798521
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
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
9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162809838
(1S,11S)-9-(pyridin-2-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410283

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410239) is (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-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)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-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](CN2Cc2ccccc2Cl)Oc2ccccc2N1Cc1cccnc1.
What is the InChIKey of (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is DPIPKSHWCNBLAL-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c25-20-8-2-1-7-18(20)15-27-16-19-12-22(27)24(29)28(14-17-6-5-11-26-13-17)21-9-3-4-10-23(21)30-19/h1-11,13,19,22H,12,14-16H2/t19-,22-/m0/s1.
What are the key properties of (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 419.91 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).