3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one

C27H23N3O5 — CID 34116911

IUPAC3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H23N3O5/c31-26(23-18-21-17-22(30(33)34)11-12-24(21)35-27(23)32)29-15-13-28(14-16-29)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25H,13-16H2
InChIKeyNKRFVJVYDPFYBM-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.25
Rot. Bonds5

About 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one

3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one (PubChem CID 34116911) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one
PubChem CID34116911
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H23N3O5/c31-26(23-18-21-17-22(30(33)34)11-12-24(21)35-27(23)32)29-15-13-28(14-16-29)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25H,13-16H2
InChIKeyNKRFVJVYDPFYBM-UHFFFAOYSA-N
XLogP4.25
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one
CID 892411
4-benzhydryl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 2933426
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
N-methyl-6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 4914940
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 4232953
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
N-(3-hydroxyphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 792576
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one?
The IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one (CID 34116911) is 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one.
What is the SMILES notation for 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one?
The canonical SMILES for 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one is O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one?
The InChIKey is NKRFVJVYDPFYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c31-26(23-18-21-17-22(30(33)34)11-12-24(21)35-27(23)32)29-15-13-28(14-16-29)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25H,13-16H2.
What are the key properties of 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one?
3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one has a molecular weight of 469.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one is sourced from PubChem (CID 34116911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).