(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone

C15H15ClN4O2 — CID 118762515

IUPAC(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C15H15ClN4O2/c16-12-4-2-1-3-11(12)15(21)19-6-5-14-13(8-19)20-10(9-22-14)7-17-18-20/h1-4,7,13-14H,5-6,8-9H2/t13-,14+/m0/s1
InChIKeyBGAZFWHKAQDJMH-UONOGXRCSA-N
MW318.76 g/mol
LogP1.92
Rot. Bonds1

About (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone

(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone (PubChem CID 118762515) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
PubChem CID118762515
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C15H15ClN4O2/c16-12-4-2-1-3-11(12)15(21)19-6-5-14-13(8-19)20-10(9-22-14)7-17-18-20/h1-4,7,13-14H,5-6,8-9H2/t13-,14+/m0/s1
InChIKeyBGAZFWHKAQDJMH-UONOGXRCSA-N
XLogP1.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone with MolForge

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Related Compounds

(2-methylsulfanylphenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118776033
[2-(2-fluorophenyl)phenyl]-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118779013
1-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one
CID 118778331
(5-chloro-2-methylphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118795051
(4-chloro-1-ethylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118773391
4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
CID 118771118
4-methyl-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzenesulfonamide
CID 118786383
6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118772817
3-(2-fluorophenyl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118766222
[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118776737
(2-methoxyquinolin-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118770764
2-[3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]piperidin-1-yl]acetamide
CID 131919759

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone (CID 118762515) is (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone is O=C(c1ccccc1Cl)N1CC[C@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
The InChIKey is BGAZFWHKAQDJMH-UONOGXRCSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c16-12-4-2-1-3-11(12)15(21)19-6-5-14-13(8-19)20-10(9-22-14)7-17-18-20/h1-4,7,13-14H,5-6,8-9H2/t13-,14+/m0/s1.
What are the key properties of (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone?
(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone has a molecular weight of 318.76 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone is sourced from PubChem (CID 118762515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).