9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C19H18ClFN2O2 — CID 162913479

IUPAC9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C1OCC2CCN(Cc3ccccc3Cl)Cc3ccc(F)cc3N12
InChIInChI=1S/C19H18ClFN2O2/c20-17-4-2-1-3-13(17)10-22-8-7-16-12-25-19(24)23(16)18-9-15(21)6-5-14(18)11-22/h1-6,9,16H,7-8,10-12H2
InChIKeyAUHUSCQRKQSPLY-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.21
Rot. Bonds2

About 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 162913479) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID162913479
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Name9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C1OCC2CCN(Cc3ccccc3Cl)Cc3ccc(F)cc3N12
InChIInChI=1S/C19H18ClFN2O2/c20-17-4-2-1-3-13(17)10-22-8-7-16-12-25-19(24)23(16)18-9-15(21)6-5-14(18)11-22/h1-6,9,16H,7-8,10-12H2
InChIKeyAUHUSCQRKQSPLY-UHFFFAOYSA-N
XLogP4.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-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

(6S)-14-fluoro-9-[[4-(trifluoromethoxy)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529095
9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162792707
4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid
CID 163049763
14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162888703
14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 163083744
13-methoxy-9-[(3-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162793117
(6S)-13-methoxy-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529218
(6S)-9-acetyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529006
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
(6S)-9-(cyclopropylmethyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529192
1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
CID 68531348
6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-phenyl-1H-pyrimidine-2,4-dione
CID 23028980

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 162913479) is 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is O=C1OCC2CCN(Cc3ccccc3Cl)Cc3ccc(F)cc3N12.
What is the InChIKey of 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is AUHUSCQRKQSPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c20-17-4-2-1-3-13(17)10-22-8-7-16-12-25-19(24)23(16)18-9-15(21)6-5-14(18)11-22/h1-6,9,16H,7-8,10-12H2.
What are the key properties of 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 360.82 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 162913479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).