1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane

C15H20ClFN2 — CID 64871121

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
SMILESFc1cccc(Cl)c1CN1CCCNC(C2CC2)C1
InChIInChI=1S/C15H20ClFN2/c16-13-3-1-4-14(17)12(13)9-19-8-2-7-18-15(10-19)11-5-6-11/h1,3-4,11,15,18H,2,5-10H2
InChIKeyZRBJJOVKPOTNTK-UHFFFAOYSA-N
MW282.79 g/mol
LogP3.05
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane

1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane (PubChem CID 64871121) has the molecular formula C15H20ClFN2 and a molecular weight of 282.79 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
PubChem CID64871121
Molecular FormulaC15H20ClFN2
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
SMILESFc1cccc(Cl)c1CN1CCCNC(C2CC2)C1
InChIInChI=1S/C15H20ClFN2/c16-13-3-1-4-14(17)12(13)9-19-8-2-7-18-15(10-19)11-5-6-11/h1,3-4,11,15,18H,2,5-10H2
InChIKeyZRBJJOVKPOTNTK-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346138
(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 146040171
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870330
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
CID 64869739
3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane
CID 64870919
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63848044
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905861

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane (CID 64871121) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane is Fc1cccc(Cl)c1CN1CCCNC(C2CC2)C1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane?
The InChIKey is ZRBJJOVKPOTNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2/c16-13-3-1-4-14(17)12(13)9-19-8-2-7-18-15(10-19)11-5-6-11/h1,3-4,11,15,18H,2,5-10H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane?
1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane has a molecular weight of 282.79 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane is sourced from PubChem (CID 64871121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).