[13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone

C23H26ClFN2O — CID 143074170

IUPAC[13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone
SMILESC/C=C/N1CCCCN(C(=O)c2ccccc2F)c2ccc(Cl)cc2CCC1
InChIInChI=1S/C23H26ClFN2O/c1-2-13-26-14-5-6-16-27(23(28)20-9-3-4-10-21(20)25)22-12-11-19(24)17-18(22)8-7-15-26/h2-4,9-13,17H,5-8,14-16H2,1H3/b13-2+
InChIKeyJKQWCWFXXGYPOX-XNJYKOPJSA-N
MW400.93 g/mol
LogP5.69
Rot. Bonds2

About [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone

[13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone (PubChem CID 143074170) has the molecular formula C23H26ClFN2O and a molecular weight of 400.93 g/mol. Its IUPAC name is [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone
PubChem CID143074170
Molecular FormulaC23H26ClFN2O
Molecular Weight400.93 g/mol
Exact Mass400.17
IUPAC Name[13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone
SMILESC/C=C/N1CCCCN(C(=O)c2ccccc2F)c2ccc(Cl)cc2CCC1
InChIInChI=1S/C23H26ClFN2O/c1-2-13-26-14-5-6-16-27(23(28)20-9-3-4-10-21(20)25)22-12-11-19(24)17-18(22)8-7-15-26/h2-4,9-13,17H,5-8,14-16H2,1H3/b13-2+
InChIKeyJKQWCWFXXGYPOX-XNJYKOPJSA-N
XLogP5.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone with MolForge

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Related Compounds

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CID 17421426
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CID 10498917
5-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-fluorobenzamide
CID 72721993
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
[6-[2-[benzyl(methyl)amino]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-(2-fluorophenyl)methanone
CID 16672039
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobenzamide
CID 27557625
(2,4-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 736346
(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031389
1-(2-fluorobenzoyl)pyrrolidin-2-one
CID 770090
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone (CID 143074170) is [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone is C/C=C/N1CCCCN(C(=O)c2ccccc2F)c2ccc(Cl)cc2CCC1.
What is the InChIKey of [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone?
The InChIKey is JKQWCWFXXGYPOX-XNJYKOPJSA-N. The full InChI is InChI=1S/C23H26ClFN2O/c1-2-13-26-14-5-6-16-27(23(28)20-9-3-4-10-21(20)25)22-12-11-19(24)17-18(22)8-7-15-26/h2-4,9-13,17H,5-8,14-16H2,1H3/b13-2+.
What are the key properties of [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone?
[13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone has a molecular weight of 400.93 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 143074170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).