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

C15H20Cl2N2 — CID 124738071

IUPAC(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(CN2CCCN3CCC[C@H]3C2)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2/c16-13-5-4-12(15(17)9-13)10-18-6-2-8-19-7-1-3-14(19)11-18/h4-5,9,14H,1-3,6-8,10-11H2/t14-/m0/s1
InChIKeyQMMKWROYXVSAMW-AWEZNQCLSA-N
MW299.24 g/mol
LogP3.66
Rot. Bonds2

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

(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124738071) has the molecular formula C15H20Cl2N2 and a molecular weight of 299.24 g/mol. Its IUPAC name is (9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124738071
Molecular FormulaC15H20Cl2N2
Molecular Weight299.24 g/mol
Exact Mass298.10
IUPAC Name(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(CN2CCCN3CCC[C@H]3C2)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2/c16-13-5-4-12(15(17)9-13)10-18-6-2-8-19-7-1-3-14(19)11-18/h4-5,9,14H,1-3,6-8,10-11H2/t14-/m0/s1
InChIKeyQMMKWROYXVSAMW-AWEZNQCLSA-N
XLogP3.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpiperidine
CID 144850667
(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
2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234241
2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263
N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582065
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol
CID 28736729
4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 79583365
2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 116519047

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 124738071) is (9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Clc1ccc(CN2CCCN3CCC[C@H]3C2)c(Cl)c1.
What is the InChIKey of (9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is QMMKWROYXVSAMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20Cl2N2/c16-13-5-4-12(15(17)9-13)10-18-6-2-8-19-7-1-3-14(19)11-18/h4-5,9,14H,1-3,6-8,10-11H2/t14-/m0/s1.
What are the key properties of (9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 299.24 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124738071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).