N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C16H13BrN4O3 — CID 126417443

IUPACN-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESO=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H13BrN4O3/c17-9-5-6-13(18-8-9)21-14(22)7-12-16(24)19-11-4-2-1-3-10(11)15(23)20-12/h1-6,8,12H,7H2,(H,19,24)(H,20,23)(H,18,21,22)/t12-/m1/s1
InChIKeyDYRIRWNTSAYWPF-GFCCVEGCSA-N
MW389.21 g/mol
LogP1.92
Rot. Bonds3

About N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 126417443) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID126417443
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESO=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H13BrN4O3/c17-9-5-6-13(18-8-9)21-14(22)7-12-16(24)19-11-4-2-1-3-10(11)15(23)20-12/h1-6,8,12H,7H2,(H,19,24)(H,20,23)(H,18,21,22)/t12-/m1/s1
InChIKeyDYRIRWNTSAYWPF-GFCCVEGCSA-N
XLogP1.92
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 122170063
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CID 51837600
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 52905317
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1H-imidazol-2-yl)acetamide
CID 118985960
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methylphenyl)acetamide
CID 75465802
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 122131496
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 97263551
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-ethylphenyl)acetamide
CID 118985657
N-cyclohexyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829766
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-quinolin-8-ylacetamide
CID 110206722
N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 98207426
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 110207461

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 126417443) is N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is DYRIRWNTSAYWPF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c17-9-5-6-13(18-8-9)21-14(22)7-12-16(24)19-11-4-2-1-3-10(11)15(23)20-12/h1-6,8,12H,7H2,(H,19,24)(H,20,23)(H,18,21,22)/t12-/m1/s1.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 389.21 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 126417443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).