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

C16H21ClF2N2O — CID 124839827

IUPAC(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)Oc1ccc(Cl)cc1CN1CCCN2CCC[C@H]2C1
InChIInChI=1S/C16H21ClF2N2O/c17-13-4-5-15(22-16(18)19)12(9-13)10-20-6-2-8-21-7-1-3-14(21)11-20/h4-5,9,14,16H,1-3,6-8,10-11H2/t14-/m0/s1
InChIKeyGCUXWLLWWFVHNO-AWEZNQCLSA-N
MW330.81 g/mol
LogP3.61
Rot. Bonds4

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

(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124839827) has the molecular formula C16H21ClF2N2O and a molecular weight of 330.81 g/mol. Its IUPAC name is (9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124839827
Molecular FormulaC16H21ClF2N2O
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Name(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)Oc1ccc(Cl)cc1CN1CCCN2CCC[C@H]2C1
InChIInChI=1S/C16H21ClF2N2O/c17-13-4-5-15(22-16(18)19)12(9-13)10-20-6-2-8-21-7-1-3-14(21)11-20/h4-5,9,14,16H,1-3,6-8,10-11H2/t14-/m0/s1
InChIKeyGCUXWLLWWFVHNO-AWEZNQCLSA-N
XLogP3.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9aS)-2-[[5-chloro-2-(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

[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]methanol
CID 60670160
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119920229
1-[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119914801
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119917695
(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839933
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 43162436
2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234241
2-[4-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 60669791
2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234490
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (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) is (9aS)-2-[[5-chloro-2-(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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is FC(F)Oc1ccc(Cl)cc1CN1CCCN2CCC[C@H]2C1.
What is the InChIKey of (9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is GCUXWLLWWFVHNO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClF2N2O/c17-13-4-5-15(22-16(18)19)12(9-13)10-20-6-2-8-21-7-1-3-14(21)11-20/h4-5,9,14,16H,1-3,6-8,10-11H2/t14-/m0/s1.
What are the key properties of (9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 330.81 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124839827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).