(3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone

C27H24ClFN2O2 — CID 143535939

IUPAC(3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone
SMILESCOc1ccc(C2C3=C(CCN2C(=O)c2ccc(F)c(Cl)c2)c2cc(C)ccc2NC3)cc1
InChIInChI=1S/C27H24ClFN2O2/c1-16-3-10-25-21(13-16)20-11-12-31(27(32)18-6-9-24(29)23(28)14-18)26(22(20)15-30-25)17-4-7-19(33-2)8-5-17/h3-10,13-14,26,30H,11-12,15H2,1-2H3
InChIKeyWRJAOFZWPBVOEX-UHFFFAOYSA-N
MW462.95 g/mol
LogP6.26
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone

(3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone (PubChem CID 143535939) has the molecular formula C27H24ClFN2O2 and a molecular weight of 462.95 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone
PubChem CID143535939
Molecular FormulaC27H24ClFN2O2
Molecular Weight462.95 g/mol
Exact Mass462.15
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone
SMILESCOc1ccc(C2C3=C(CCN2C(=O)c2ccc(F)c(Cl)c2)c2cc(C)ccc2NC3)cc1
InChIInChI=1S/C27H24ClFN2O2/c1-16-3-10-25-21(13-16)20-11-12-31(27(32)18-6-9-24(29)23(28)14-18)26(22(20)15-30-25)17-4-7-19(33-2)8-5-17/h3-10,13-14,26,30H,11-12,15H2,1-2H3
InChIKeyWRJAOFZWPBVOEX-UHFFFAOYSA-N
XLogP6.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.95
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone with MolForge

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Related Compounds

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3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methoxybenzamide
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((2R,3S,4S)-2-ethyl-3-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl)(4-methoxyphenyl)methanone
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3-chloro-N-[(2-hydroxyquinolin-3-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 16012985
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CID 22334070
3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
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CID 44524619
3,5-dichloro-N-[4-[4-(9-methoxy-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)butylcarbamoyl]phenyl]benzamide
CID 44532234
4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone (CID 143535939) is (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone is COc1ccc(C2C3=C(CCN2C(=O)c2ccc(F)c(Cl)c2)c2cc(C)ccc2NC3)cc1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone?
The InChIKey is WRJAOFZWPBVOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O2/c1-16-3-10-25-21(13-16)20-11-12-31(27(32)18-6-9-24(29)23(28)14-18)26(22(20)15-30-25)17-4-7-19(33-2)8-5-17/h3-10,13-14,26,30H,11-12,15H2,1-2H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone has a molecular weight of 462.95 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-(4-methoxyphenyl)-9-methyl-2,4,5,6-tetrahydro-1H-benzo[f][2,7]naphthyridin-3-yl]methanone is sourced from PubChem (CID 143535939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).