4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one

C35H26N4O5 — CID 139216323

IUPAC4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one
SMILESCc1cccc2c(O)c(C3=Nc4ccccc4CC(c4cn(-c5ccccc5)nc4-c4ccc([N+](=O)[O-])cc4)C3)c(=O)oc12
InChIInChI=1S/C35H26N4O5/c1-21-8-7-12-27-33(40)31(35(41)44-34(21)27)30-19-24(18-23-9-5-6-13-29(23)36-30)28-20-38(25-10-3-2-4-11-25)37-32(28)22-14-16-26(17-15-22)39(42)43/h2-17,20,24,40H,18-19H2,1H3
InChIKeyBAKNRETUZIGWKE-UHFFFAOYSA-N
MW582.62 g/mol
LogP7.42
Rot. Bonds5

About 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one

4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one (PubChem CID 139216323) has the molecular formula C35H26N4O5 and a molecular weight of 582.62 g/mol. Its IUPAC name is 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one
PubChem CID139216323
Molecular FormulaC35H26N4O5
Molecular Weight582.62 g/mol
Exact Mass582.19
IUPAC Name4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one
SMILESCc1cccc2c(O)c(C3=Nc4ccccc4CC(c4cn(-c5ccccc5)nc4-c4ccc([N+](=O)[O-])cc4)C3)c(=O)oc12
InChIInChI=1S/C35H26N4O5/c1-21-8-7-12-27-33(40)31(35(41)44-34(21)27)30-19-24(18-23-9-5-6-13-29(23)36-30)28-20-38(25-10-3-2-4-11-25)37-32(28)22-14-16-26(17-15-22)39(42)43/h2-17,20,24,40H,18-19H2,1H3
InChIKeyBAKNRETUZIGWKE-UHFFFAOYSA-N
XLogP7.42
TPSA123.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one?
The IUPAC name of 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one (CID 139216323) is 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one?
The canonical SMILES for 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one is Cc1cccc2c(O)c(C3=Nc4ccccc4CC(c4cn(-c5ccccc5)nc4-c4ccc([N+](=O)[O-])cc4)C3)c(=O)oc12.
What is the InChIKey of 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one?
The InChIKey is BAKNRETUZIGWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O5/c1-21-8-7-12-27-33(40)31(35(41)44-34(21)27)30-19-24(18-23-9-5-6-13-29(23)36-30)28-20-38(25-10-3-2-4-11-25)37-32(28)22-14-16-26(17-15-22)39(42)43/h2-17,20,24,40H,18-19H2,1H3.
What are the key properties of 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one?
4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one has a molecular weight of 582.62 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methyl-3-[4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]chromen-2-one is sourced from PubChem (CID 139216323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).