(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone

C12H16FN3O — CID 43535352

IUPAC(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
SMILESNc1ccc(F)cc1C(=O)N1CCCNCC1
InChIInChI=1S/C12H16FN3O/c13-9-2-3-11(14)10(8-9)12(17)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,14H2
InChIKeyYDQNFIQQIWLPBJ-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.84
Rot. Bonds1

About (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone

(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone (PubChem CID 43535352) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
PubChem CID43535352
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
SMILESNc1ccc(F)cc1C(=O)N1CCCNCC1
InChIInChI=1S/C12H16FN3O/c13-9-2-3-11(14)10(8-9)12(17)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,14H2
InChIKeyYDQNFIQQIWLPBJ-UHFFFAOYSA-N
XLogP0.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119415116
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride
CID 119415115
(2-amino-5-fluorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61042349
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119417104
4-(1,4-diazepane-1-carbonyl)-7-fluoro-1H-quinolin-2-one;hydrochloride
CID 119415623
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 119414339
(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 82547204
(2-amino-5-fluorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63154945
(5-amino-2,4-difluorophenyl)-piperazin-1-ylmethanone
CID 82511462
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone
CID 110464458

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone (CID 43535352) is (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone is Nc1ccc(F)cc1C(=O)N1CCCNCC1.
What is the InChIKey of (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is YDQNFIQQIWLPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-9-2-3-11(14)10(8-9)12(17)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,14H2.
What are the key properties of (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone?
(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 237.28 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 43535352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).