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

C21H23N3O6 — CID 51837621

IUPAC3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6/c1-28-16-10-12(11-17(29-2)19(16)30-3)22-18(25)9-8-15-21(27)23-14-7-5-4-6-13(14)20(26)24-15/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t15-/m1/s1
InChIKeyUCQOQWYXVZZKTF-OAHLLOKOSA-N
MW413.43 g/mol
LogP2.18
Rot. Bonds7

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

3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 51837621) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID51837621
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6/c1-28-16-10-12(11-17(29-2)19(16)30-3)22-18(25)9-8-15-21(27)23-14-7-5-4-6-13(14)20(26)24-15/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t15-/m1/s1
InChIKeyUCQOQWYXVZZKTF-OAHLLOKOSA-N
XLogP2.18
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
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-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 97161765
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(9H-fluoren-2-yl)propanamide
CID 51697219
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide
CID 122170060
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185
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-[(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
N-(4-bromo-2-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465752
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide (CID 51837621) is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)cc(OC)c1OC.
What is the InChIKey of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is UCQOQWYXVZZKTF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-28-16-10-12(11-17(29-2)19(16)30-3)22-18(25)9-8-15-21(27)23-14-7-5-4-6-13(14)20(26)24-15/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t15-/m1/s1.
What are the key properties of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 413.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 51837621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).