N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide

C34H29N5O3 — CID 10626596

IUPACN-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide
SMILESO=C1C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc2N1CC(=O)N(c1ccccc1)C1CC1
InChIInChI=1S/C34H29N5O3/c40-32(38(25-19-20-25)23-11-3-1-4-12-23)22-37-30-17-9-10-18-31(30)39(24-13-5-2-6-14-24)34(42)27(33(37)41)21-29-26-15-7-8-16-28(26)35-36-29/h1-18,25,27H,19-22H2,(H,35,36)
InChIKeyVTMQSICVVWNLPW-UHFFFAOYSA-N
MW555.64 g/mol
LogP5.63
Rot. Bonds7

About N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide

N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide (PubChem CID 10626596) has the molecular formula C34H29N5O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide
PubChem CID10626596
Molecular FormulaC34H29N5O3
Molecular Weight555.64 g/mol
Exact Mass555.23
IUPAC NameN-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide
SMILESO=C1C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc2N1CC(=O)N(c1ccccc1)C1CC1
InChIInChI=1S/C34H29N5O3/c40-32(38(25-19-20-25)23-11-3-1-4-12-23)22-37-30-17-9-10-18-31(30)39(24-13-5-2-6-14-24)34(42)27(33(37)41)21-29-26-15-7-8-16-28(26)35-36-29/h1-18,25,27H,19-22H2,(H,35,36)
InChIKeyVTMQSICVVWNLPW-UHFFFAOYSA-N
XLogP5.63
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-Fluoro-phenyl)-2-[3-(1H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]-N-isopropyl-acetamide
CID 10555164
CCK-A Agonist 45
CID 10674604
2-[3-(1H-Indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]-N-isopropyl-N-phenyl-acetamide
CID 10698051
CCK-A Agonist 39
CID 10699165
N-(4-fluorophenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
CID 11512024
2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 11627577
2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 11635051
2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 11635265
6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
CID 11685018
6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
CID 11692334
2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 10721792
(6S)-6-(2H-indazol-3-ylmethyl)-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
CID 46228689

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide?
The IUPAC name of N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide (CID 10626596) is N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide.
What is the SMILES notation for N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide?
The canonical SMILES for N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide is O=C1C(Cc2[nH]nc3ccccc23)C(=O)N(c2ccccc2)c2ccccc2N1CC(=O)N(c1ccccc1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide?
The InChIKey is VTMQSICVVWNLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O3/c40-32(38(25-19-20-25)23-11-3-1-4-12-23)22-37-30-17-9-10-18-31(30)39(24-13-5-2-6-14-24)34(42)27(33(37)41)21-29-26-15-7-8-16-28(26)35-36-29/h1-18,25,27H,19-22H2,(H,35,36).
What are the key properties of N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide?
N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide has a molecular weight of 555.64 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-(2H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 10626596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).