(1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C19H25ClN2 — CID 93323018

IUPAC(1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)CCN1CCCn2cccc2[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H25ClN2/c1-15(2)9-13-22-12-5-11-21-10-4-8-18(21)19(22)16-6-3-7-17(20)14-16/h3-4,6-8,10,14-15,19H,5,9,11-13H2,1-2H3/t19-/m1/s1
InChIKeyDVMHKBOPBPAKFH-LJQANCHMSA-N
MW316.88 g/mol
LogP4.98
Rot. Bonds4

About (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93323018) has the molecular formula C19H25ClN2 and a molecular weight of 316.88 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93323018
Molecular FormulaC19H25ClN2
Molecular Weight316.88 g/mol
Exact Mass316.17
IUPAC Name(1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)CCN1CCCn2cccc2[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H25ClN2/c1-15(2)9-13-22-12-5-11-21-10-4-8-18(21)19(22)16-6-3-7-17(20)14-16/h3-4,6-8,10,14-15,19H,5,9,11-13H2,1-2H3/t19-/m1/s1
InChIKeyDVMHKBOPBPAKFH-LJQANCHMSA-N
XLogP4.98
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3,4-dichlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323505
(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323175
1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032408
1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036734
2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036794
1-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(propan-2-ylamino)ethanone
CID 42782369
4-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-propan-2-ylbutanamide
CID 46136058
3-tert-butyl-1-[2-[(1R)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
CID 93304920
methyl N-[2-[1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)carbamate
CID 42812978
(1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231445
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
CID 42847599

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93323018) is (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)CCN1CCCn2cccc2[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is DVMHKBOPBPAKFH-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25ClN2/c1-15(2)9-13-22-12-5-11-21-10-4-8-18(21)19(22)16-6-3-7-17(20)14-16/h3-4,6-8,10,14-15,19H,5,9,11-13H2,1-2H3/t19-/m1/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 316.88 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93323018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).