(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

C24H22ClN3O2 — CID 75410263

IUPAC(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
SMILESO=C1[C@@H]2C[C@@H](CN2Cc2ccccc2Cl)Oc2ccccc2N1Cc1ccccn1
InChIInChI=1S/C24H22ClN3O2/c25-20-9-2-1-7-17(20)14-27-16-19-13-22(27)24(29)28(15-18-8-5-6-12-26-18)21-10-3-4-11-23(21)30-19/h1-12,19,22H,13-16H2/t19-,22-/m0/s1
InChIKeyDTWHQCDUGSHNHS-UGKGYDQZSA-N
MW419.91 g/mol
LogP4.30
Rot. Bonds4

About (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

(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 (PubChem CID 75410263) 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-2-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-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410263
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name(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
SMILESO=C1[C@@H]2C[C@@H](CN2Cc2ccccc2Cl)Oc2ccccc2N1Cc1ccccn1
InChIInChI=1S/C24H22ClN3O2/c25-20-9-2-1-7-17(20)14-27-16-19-13-22(27)24(29)28(15-18-8-5-6-12-26-18)21-10-3-4-11-23(21)30-19/h1-12,19,22H,13-16H2/t19-,22-/m0/s1
InChIKeyDTWHQCDUGSHNHS-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-2-ylmethyl)-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)-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
(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
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-(1H-imidazol-2-ylmethyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410281
(1S,11S)-12-methylsulfonyl-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410103
(1S,11S)-12-propan-2-yl-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410275
9,12-dibenzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798558
12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163094133
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
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-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162792666
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2C[C@@H](CN2Cc2ccccc2Cl)Oc2ccccc2N1Cc1ccccn1.
What is the InChIKey of (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?
The InChIKey is DTWHQCDUGSHNHS-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c25-20-9-2-1-7-17(20)14-27-16-19-13-22(27)24(29)28(15-18-8-5-6-12-26-18)21-10-3-4-11-23(21)30-19/h1-12,19,22H,13-16H2/t19-,22-/m0/s1.
What are the key properties of (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?
(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 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-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).