2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C17H18N4O3 — CID 71826563

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCn1cccc1CNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C17H18N4O3/c1-21-8-4-5-11(21)10-18-15(22)9-14-17(24)19-13-7-3-2-6-12(13)16(23)20-14/h2-8,14H,9-10H2,1H3,(H,18,22)(H,19,24)(H,20,23)/t14-/m0/s1
InChIKeyVEANVGIOHDJLDJ-AWEZNQCLSA-N
MW326.36 g/mol
LogP0.78
Rot. Bonds4

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 71826563) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID71826563
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCn1cccc1CNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C17H18N4O3/c1-21-8-4-5-11(21)10-18-15(22)9-14-17(24)19-13-7-3-2-6-12(13)16(23)20-14/h2-8,14H,9-10H2,1H3,(H,18,22)(H,19,24)(H,20,23)/t14-/m0/s1
InChIKeyVEANVGIOHDJLDJ-AWEZNQCLSA-N
XLogP0.78
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 71826563) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is Cn1cccc1CNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is VEANVGIOHDJLDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-21-8-4-5-11(21)10-18-15(22)9-14-17(24)19-13-7-3-2-6-12(13)16(23)20-14/h2-8,14H,9-10H2,1H3,(H,18,22)(H,19,24)(H,20,23)/t14-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 326.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 71826563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).