(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C16H22F2N2O — CID 124839933

IUPAC(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)Oc1ccc(CN2CCCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C16H22F2N2O/c17-16(18)21-15-6-4-13(5-7-15)11-19-8-2-10-20-9-1-3-14(20)12-19/h4-7,14,16H,1-3,8-12H2/t14-/m0/s1
InChIKeyXPWQYSMVJADMTH-AWEZNQCLSA-N
MW296.36 g/mol
LogP2.96
Rot. Bonds4

About (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124839933) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124839933
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)Oc1ccc(CN2CCCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C16H22F2N2O/c17-16(18)21-15-6-4-13(5-7-15)11-19-8-2-10-20-9-1-3-14(20)12-19/h4-7,14,16H,1-3,8-12H2/t14-/m0/s1
InChIKeyXPWQYSMVJADMTH-AWEZNQCLSA-N
XLogP2.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

(3R)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 167713987
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912
(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839827
[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 55030271
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
(3R)-1-[(4-phenylmethoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 28784062
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
2-[4-(difluoromethoxy)phenyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79915947
4-[[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]benzamide
CID 95299028
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327
4-[(3R)-1-[(4-cyclopentyloxyphenyl)methyl]piperidin-3-yl]morpholine
CID 92641147
4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70773562

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 124839933) is (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is FC(F)Oc1ccc(CN2CCCN3CCC[C@H]3C2)cc1.
What is the InChIKey of (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is XPWQYSMVJADMTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22F2N2O/c17-16(18)21-15-6-4-13(5-7-15)11-19-8-2-10-20-9-1-3-14(20)12-19/h4-7,14,16H,1-3,8-12H2/t14-/m0/s1.
What are the key properties of (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 296.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124839933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).