3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide

C19H19N3O4 — CID 39378008

IUPAC3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c1
InChIInChI=1S/C19H19N3O4/c1-26-13-6-4-5-12(11-13)20-17(23)10-9-16-19(25)21-15-8-3-2-7-14(15)18(24)22-16/h2-8,11,16H,9-10H2,1H3,(H,20,23)(H,21,25)(H,22,24)/t16-/m0/s1
InChIKeyPUNDVPAPZHMVHY-INIZCTEOSA-N
MW353.38 g/mol
LogP2.16
Rot. Bonds5

About 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide (PubChem CID 39378008) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
PubChem CID39378008
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c1
InChIInChI=1S/C19H19N3O4/c1-26-13-6-4-5-12(11-13)20-17(23)10-9-16-19(25)21-15-8-3-2-7-14(15)18(24)22-16/h2-8,11,16H,9-10H2,1H3,(H,20,23)(H,21,25)(H,22,24)/t16-/m0/s1
InChIKeyPUNDVPAPZHMVHY-INIZCTEOSA-N
XLogP2.16
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
N-(3-chloro-4-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465756
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 51042996
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(9H-fluoren-2-yl)propanamide
CID 51697219
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CID 51537746
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-5-yl)propanamide
CID 90489222
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 97161765
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 51697221
methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 51829654
ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate
CID 91822750
N-(4-bromo-2-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465752
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 90489229

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide (CID 39378008) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c1.
What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is PUNDVPAPZHMVHY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-26-13-6-4-5-12(11-13)20-17(23)10-9-16-19(25)21-15-8-3-2-7-14(15)18(24)22-16/h2-8,11,16H,9-10H2,1H3,(H,20,23)(H,21,25)(H,22,24)/t16-/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide?
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 353.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 39378008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).