N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C17H16FN3O — CID 123741168

IUPACN-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CC1)c1n[nH]c2c1CC1CC21
InChIInChI=1S/C17H16FN3O/c18-11-3-1-10(2-4-11)17(5-6-17)19-16(22)15-13-8-9-7-12(9)14(13)20-21-15/h1-4,9,12H,5-8H2,(H,19,22)(H,20,21)
InChIKeyJFDUUTPTLABMQS-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.63
Rot. Bonds3

About N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123741168) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123741168
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC NameN-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CC1)c1n[nH]c2c1CC1CC21
InChIInChI=1S/C17H16FN3O/c18-11-3-1-10(2-4-11)17(5-6-17)19-16(22)15-13-8-9-7-12(9)14(13)20-21-15/h1-4,9,12H,5-8H2,(H,19,22)(H,20,21)
InChIKeyJFDUUTPTLABMQS-UHFFFAOYSA-N
XLogP2.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166289988
sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
CID 166572816
N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123275273
N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123716391
N-[1-(4-fluorophenyl)cyclopropyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 110484321
N-[1-(4-fluorophenyl)cyclopropyl]-4-methoxybenzamide
CID 110440290
N-[1-(4-fluorophenyl)cyclopropyl]adamantane-2-carboxamide
CID 110445495
N-[1-(4-fluorophenyl)cyclopropyl]-3,4-dimethylbenzamide
CID 113091009
(2R,4R)-9-(oxan-4-ylmethyl)-N-(1-phenylcyclopropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123899991
2-cyclopropyl-N-[1-(4-fluorophenyl)cyclopentyl]pyrimidine-5-carboxamide
CID 136545691
3,4-dichloro-N-[1-(4-fluorophenyl)cyclobutyl]benzamide
CID 110444172
(E)-N-[1-(4-fluorophenyl)cyclopropyl]but-2-enamide
CID 110478088

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123741168) is N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(NC1(c2ccc(F)cc2)CC1)c1n[nH]c2c1CC1CC21.
What is the InChIKey of N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is JFDUUTPTLABMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c18-11-3-1-10(2-4-11)17(5-6-17)19-16(22)15-13-8-9-7-12(9)14(13)20-21-15/h1-4,9,12H,5-8H2,(H,19,22)(H,20,21).
What are the key properties of N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 297.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123741168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).