(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

C16H18BrN3O — CID 107388639

IUPAC(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cn2C)c2ccccc2CN1
InChIInChI=1S/C16H18BrN3O/c1-11-9-20(14-6-4-3-5-12(14)8-18-11)16(21)15-7-13(17)10-19(15)2/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyYNELUTKBHSCSRD-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.93
Rot. Bonds1

About (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (PubChem CID 107388639) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
PubChem CID107388639
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cn2C)c2ccccc2CN1
InChIInChI=1S/C16H18BrN3O/c1-11-9-20(14-6-4-3-5-12(14)8-18-11)16(21)15-7-13(17)10-19(15)2/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyYNELUTKBHSCSRD-UHFFFAOYSA-N
XLogP2.93
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
furan-2-yl-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388672
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone
CID 107388591
2,2-dimethyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 107388590
(5-chlorothiophen-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388486
(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388638
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 63235135
(2-chlorofuran-3-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388653
N-cyclopropyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388751
3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388767
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
(5-methyl-1,2-oxazol-4-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388497

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (CID 107388639) is (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is CC1CN(C(=O)c2cc(Br)cn2C)c2ccccc2CN1.
What is the InChIKey of (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is YNELUTKBHSCSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11-9-20(14-6-4-3-5-12(14)8-18-11)16(21)15-7-13(17)10-19(15)2/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 348.24 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 107388639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).