N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide

C30H29N5O4 — CID 11706338

IUPACN-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3ccccc23)C1=O)c1ccc(O)cc1
InChIInChI=1S/C30H29N5O4/c1-20(2)35(22-12-14-23(36)15-13-22)28(37)19-33-16-17-34(21-8-4-3-5-9-21)30(39)25(29(33)38)18-27-24-10-6-7-11-26(24)31-32-27/h3-17,20,25,36H,18-19H2,1-2H3,(H,31,32)
InChIKeyVPTHLYIMWBYOOE-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.22
Rot. Bonds7

About N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide

N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide (PubChem CID 11706338) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
PubChem CID11706338
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC NameN-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3ccccc23)C1=O)c1ccc(O)cc1
InChIInChI=1S/C30H29N5O4/c1-20(2)35(22-12-14-23(36)15-13-22)28(37)19-33-16-17-34(21-8-4-3-5-9-21)30(39)25(29(33)38)18-27-24-10-6-7-11-26(24)31-32-27/h3-17,20,25,36H,18-19H2,1-2H3,(H,31,32)
InChIKeyVPTHLYIMWBYOOE-UHFFFAOYSA-N
XLogP4.22
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide (CID 11706338) is N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide is CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3ccccc23)C1=O)c1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is VPTHLYIMWBYOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-20(2)35(22-12-14-23(36)15-13-22)28(37)19-33-16-17-34(21-8-4-3-5-9-21)30(39)25(29(33)38)18-27-24-10-6-7-11-26(24)31-32-27/h3-17,20,25,36H,18-19H2,1-2H3,(H,31,32).
What are the key properties of N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide?
N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 523.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 11706338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).