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

C20H19N7O3 — CID 91640054

IUPAC3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide
SMILESCn1nnc(-c2ccc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)cc2)n1
InChIInChI=1S/C20H19N7O3/c1-27-25-18(24-26-27)12-6-8-13(9-7-12)21-17(28)11-10-16-20(30)22-15-5-3-2-4-14(15)19(29)23-16/h2-9,16H,10-11H2,1H3,(H,21,28)(H,22,30)(H,23,29)/t16-/m0/s1
InChIKeyQPCNBEXRKKLKKZ-INIZCTEOSA-N
MW405.42 g/mol
LogP1.35
Rot. Bonds5

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

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide (PubChem CID 91640054) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide
PubChem CID91640054
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide
SMILESCn1nnc(-c2ccc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)cc2)n1
InChIInChI=1S/C20H19N7O3/c1-27-25-18(24-26-27)12-6-8-13(9-7-12)21-17(28)11-10-16-20(30)22-15-5-3-2-4-14(15)19(29)23-16/h2-9,16H,10-11H2,1H3,(H,21,28)(H,22,30)(H,23,29)/t16-/m0/s1
InChIKeyQPCNBEXRKKLKKZ-INIZCTEOSA-N
XLogP1.35
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide?
The IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide (CID 91640054) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide?
The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide is Cn1nnc(-c2ccc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)cc2)n1.
What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide?
The InChIKey is QPCNBEXRKKLKKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-27-25-18(24-26-27)12-6-8-13(9-7-12)21-17(28)11-10-16-20(30)22-15-5-3-2-4-14(15)19(29)23-16/h2-9,16H,10-11H2,1H3,(H,21,28)(H,22,30)(H,23,29)/t16-/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide?
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide has a molecular weight of 405.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-[4-(2-methyltetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 91640054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).