2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C16H22F2N2O — CID 79915947

IUPAC2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESFC(F)Oc1ccc(N2CCCN3CCCCC3C2)cc1
InChIInChI=1S/C16H22F2N2O/c17-16(18)21-15-7-5-13(6-8-15)20-11-3-10-19-9-2-1-4-14(19)12-20/h5-8,14,16H,1-4,9-12H2
InChIKeyCLTZYTHQAPUGKX-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.35
Rot. Bonds3

About 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79915947) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79915947
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESFC(F)Oc1ccc(N2CCCN3CCCCC3C2)cc1
InChIInChI=1S/C16H22F2N2O/c17-16(18)21-15-7-5-13(6-8-15)20-11-3-10-19-9-2-1-4-14(19)12-20/h5-8,14,16H,1-4,9-12H2
InChIKeyCLTZYTHQAPUGKX-UHFFFAOYSA-N
XLogP3.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839933
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
2-(4-propan-2-ylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929962
2-(2,3-dihydro-1H-inden-5-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79917103
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 133325736
2-thiophen-3-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79932456
1-[4-(difluoromethoxy)phenyl]-3-methylpiperazine
CID 64925028
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde
CID 55166369
(1R)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79934675
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79915947) is 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is FC(F)Oc1ccc(N2CCCN3CCCCC3C2)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is CLTZYTHQAPUGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c17-16(18)21-15-7-5-13(6-8-15)20-11-3-10-19-9-2-1-4-14(19)12-20/h5-8,14,16H,1-4,9-12H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 296.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79915947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).