(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone

C19H16ClFN2O — CID 53140286

IUPAC(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
SMILESCn1cc2c3c(cccc31)CN(C(=O)c1cc(F)ccc1Cl)CC2
InChIInChI=1S/C19H16ClFN2O/c1-22-10-13-7-8-23(11-12-3-2-4-17(22)18(12)13)19(24)15-9-14(21)5-6-16(15)20/h2-6,9-10H,7-8,11H2,1H3
InChIKeyPNHSIQPVIHXZHR-UHFFFAOYSA-N
MW342.80 g/mol
LogP4.17
Rot. Bonds1

About (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone

(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone (PubChem CID 53140286) has the molecular formula C19H16ClFN2O and a molecular weight of 342.80 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
PubChem CID53140286
Molecular FormulaC19H16ClFN2O
Molecular Weight342.80 g/mol
Exact Mass342.09
IUPAC Name(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
SMILESCn1cc2c3c(cccc31)CN(C(=O)c1cc(F)ccc1Cl)CC2
InChIInChI=1S/C19H16ClFN2O/c1-22-10-13-7-8-23(11-12-3-2-4-17(22)18(12)13)19(24)15-9-14(21)5-6-16(15)20/h2-6,9-10H,7-8,11H2,1H3
InChIKeyPNHSIQPVIHXZHR-UHFFFAOYSA-N
XLogP4.17
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone with MolForge

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Related Compounds

(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140299
N-(2,5-difluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140353
(2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140169
N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140428
3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140444
(2-chloro-5-fluorophenyl)-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 53147104
N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140452
N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140337
N-(5-chloro-2-methoxyphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140338
methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate
CID 95094681
1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone
CID 53140270
N-(2-bromophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140334

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
The IUPAC name of (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone (CID 53140286) is (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
The canonical SMILES for (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone is Cn1cc2c3c(cccc31)CN(C(=O)c1cc(F)ccc1Cl)CC2.
What is the InChIKey of (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
The InChIKey is PNHSIQPVIHXZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O/c1-22-10-13-7-8-23(11-12-3-2-4-17(22)18(12)13)19(24)15-9-14(21)5-6-16(15)20/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone has a molecular weight of 342.80 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone is sourced from PubChem (CID 53140286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).