trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C20H16FN3O — CID 134153288

IUPACtrans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1cc(F)c2ncccc2c1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C20H16FN3O/c21-18-10-13(9-15-7-4-8-22-19(15)18)12-23-24-20(25)17-11-16(17)14-5-2-1-3-6-14/h1-10,12,16-17H,11H2,(H,24,25)/b23-12+/t16-,17+/m0/s1
InChIKeyVRECNRZYTMDWMU-CKGAZFRFSA-N
MW333.37 g/mol
LogP3.63
Rot. Bonds4

About trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 134153288) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID134153288
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Nametrans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1cc(F)c2ncccc2c1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C20H16FN3O/c21-18-10-13(9-15-7-4-8-22-19(15)18)12-23-24-20(25)17-11-16(17)14-5-2-1-3-6-14/h1-10,12,16-17H,11H2,(H,24,25)/b23-12+/t16-,17+/m0/s1
InChIKeyVRECNRZYTMDWMU-CKGAZFRFSA-N
XLogP3.63
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(8-chloroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 66954825
(1S)-N-[(8-chloroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 67532870
trans-(1R,2R)-2-phenyl-N-[[8-(trifluoromethyl)quinolin-6-yl]methylideneamino]cyclopropane-1-carboxamide
CID 66954273
2-(4-fluorophenyl)-N-[(Z)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide
CID 66954386
2-phenyl-N-(quinolin-8-ylmethylideneamino)cyclopropane-1-carboxamide
CID 3594985
trans-(1S,2S)-2-phenyl-N-(pyridin-4-ylmethylideneamino)cyclopropane-1-carboxamide
CID 129359921
trans-(1S,2S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5394841
(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40553633
cis-(1R,2S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975061
trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063
N-[(3,4-dibromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6736120

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 134153288) is trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C/c1cc(F)c2ncccc2c1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is VRECNRZYTMDWMU-CKGAZFRFSA-N. The full InChI is InChI=1S/C20H16FN3O/c21-18-10-13(9-15-7-4-8-22-19(15)18)12-23-24-20(25)17-11-16(17)14-5-2-1-3-6-14/h1-10,12,16-17H,11H2,(H,24,25)/b23-12+/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 333.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(E)-(8-fluoroquinolin-6-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 134153288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).