3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide

C18H18N4O4 — CID 122170060

IUPAC3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide
SMILESCOc1ncccc1NC(=O)CCC1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C18H18N4O4/c1-26-18-14(7-4-10-19-18)20-15(23)9-8-13-17(25)21-12-6-3-2-5-11(12)16(24)22-13/h2-7,10,13H,8-9H2,1H3,(H,20,23)(H,21,25)(H,22,24)
InChIKeyFSBPKEQXAWRPRR-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.56
Rot. Bonds5

About 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide (PubChem CID 122170060) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide.

Molecular Properties

Compound Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide
PubChem CID122170060
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide
SMILESCOc1ncccc1NC(=O)CCC1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C18H18N4O4/c1-26-18-14(7-4-10-19-18)20-15(23)9-8-13-17(25)21-12-6-3-2-5-11(12)16(24)22-13/h2-7,10,13H,8-9H2,1H3,(H,20,23)(H,21,25)(H,22,24)
InChIKeyFSBPKEQXAWRPRR-UHFFFAOYSA-N
XLogP1.56
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 39378008
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 51837621
N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
N-(4-bromo-2-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465752
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-4-yl)propanamide
CID 75465784
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 51836525
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185
N-(5-chloro-2-hydroxyphenyl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 99870929
methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 51829654
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 51697221
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-quinolin-8-ylacetamide
CID 110206722
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 97161765

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide?
The IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide (CID 122170060) is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide.
What is the SMILES notation for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide?
The canonical SMILES for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide is COc1ncccc1NC(=O)CCC1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide?
The InChIKey is FSBPKEQXAWRPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-26-18-14(7-4-10-19-18)20-15(23)9-8-13-17(25)21-12-6-3-2-5-11(12)16(24)22-13/h2-7,10,13H,8-9H2,1H3,(H,20,23)(H,21,25)(H,22,24).
What are the key properties of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide?
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide has a molecular weight of 354.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide is sourced from PubChem (CID 122170060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).