N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide

C16H17BrN4O — CID 166416128

IUPACN-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
SMILESO=C(NCc1cnc(Br)cn1)c1ccc2c(c1)CCCCN2
InChIInChI=1S/C16H17BrN4O/c17-15-10-19-13(8-20-15)9-21-16(22)12-4-5-14-11(7-12)3-1-2-6-18-14/h4-5,7-8,10,18H,1-3,6,9H2,(H,21,22)
InChIKeyIHSUIKQVBQXQSC-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.92
Rot. Bonds3

About N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide

N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide (PubChem CID 166416128) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
PubChem CID166416128
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC NameN-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
SMILESO=C(NCc1cnc(Br)cn1)c1ccc2c(c1)CCCCN2
InChIInChI=1S/C16H17BrN4O/c17-15-10-19-13(8-20-15)9-21-16(22)12-4-5-14-11(7-12)3-1-2-6-18-14/h4-5,7-8,10,18H,1-3,6,9H2,(H,21,22)
InChIKeyIHSUIKQVBQXQSC-UHFFFAOYSA-N
XLogP2.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide with MolForge

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Related Compounds

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N-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
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N-[(2-methoxy-4-pyridinyl)methyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
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N-(pyridazin-3-ylmethyl)-2,3-dihydro-1H-indole-5-carboxamide
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N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
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N-(4-ethyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 104619305
N-(5-bromo-3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 83165588
N-(3-hydroxy-2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
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N-[3-(dimethylamino)-3-oxopropyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide?
The IUPAC name of N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide (CID 166416128) is N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide?
The canonical SMILES for N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide is O=C(NCc1cnc(Br)cn1)c1ccc2c(c1)CCCCN2.
What is the InChIKey of N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide?
The InChIKey is IHSUIKQVBQXQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c17-15-10-19-13(8-20-15)9-21-16(22)12-4-5-14-11(7-12)3-1-2-6-18-14/h4-5,7-8,10,18H,1-3,6,9H2,(H,21,22).
What are the key properties of N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide?
N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide has a molecular weight of 361.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromopyrazin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide is sourced from PubChem (CID 166416128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).