(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide

C20H24ClNO — CID 880928

IUPAC(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)C1[C@H]2CCC=CCCC=CCC[C@@H]12
InChIInChI=1S/C20H24ClNO/c21-15-10-9-11-16(14-15)22-20(23)19-17-12-7-5-3-1-2-4-6-8-13-18(17)19/h3-6,9-11,14,17-19H,1-2,7-8,12-13H2,(H,22,23)/t17-,18+,19?
InChIKeyYQNTWNOXMQOVET-DFNIBXOVSA-N
MW329.87 g/mol
LogP5.61
Rot. Bonds2

About (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide

(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide (PubChem CID 880928) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide.

Molecular Properties

Compound Name(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
PubChem CID880928
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)C1[C@H]2CCC=CCCC=CCC[C@@H]12
InChIInChI=1S/C20H24ClNO/c21-15-10-9-11-16(14-15)22-20(23)19-17-12-7-5-3-1-2-4-6-8-13-18(17)19/h3-6,9-11,14,17-19H,1-2,7-8,12-13H2,(H,22,23)/t17-,18+,19?
InChIKeyYQNTWNOXMQOVET-DFNIBXOVSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.87
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4Z,8E)-N-(3-bromophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 11836641
(1R,4Z,8E,12S)-N-(4-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7720013
(1S,12R)-N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 848278
N-(3-acetylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 5061534
(4Z)-N-(3-methylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5285511
(1S,4Z,8E,12R)-N-(3-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7719959
N-[3-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
1-[[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(3-chlorophenyl)urea
CID 98293387
(1R,4Z,8R)-N-(3-chloro-4-methylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5412789
3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17386945
(1S,2R,3S,4R,5R,6S)-5,6-dibromo-3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11881075

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The IUPAC name of (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide (CID 880928) is (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide.
What is the SMILES notation for (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The canonical SMILES for (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide is O=C(Nc1cccc(Cl)c1)C1[C@H]2CCC=CCCC=CCC[C@@H]12.
What is the InChIKey of (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The InChIKey is YQNTWNOXMQOVET-DFNIBXOVSA-N. The full InChI is InChI=1S/C20H24ClNO/c21-15-10-9-11-16(14-15)22-20(23)19-17-12-7-5-3-1-2-4-6-8-13-18(17)19/h3-6,9-11,14,17-19H,1-2,7-8,12-13H2,(H,22,23)/t17-,18+,19?.
What are the key properties of (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide has a molecular weight of 329.87 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide is sourced from PubChem (CID 880928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).