(1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H24N3O6- — CID 163173343

IUPAC(1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3C[C@H]4C[C@@H](C3)c3ccc(N([O-])O)c(=O)n3C4)cccc2c1=O
InChIInChI=1S/C28H24N3O6/c1-16-24(32)20-8-5-9-21(26(20)37-25(16)18-6-3-2-4-7-18)27(33)29-13-17-12-19(15-29)22-10-11-23(31(35)36)28(34)30(22)14-17/h2-11,17,19,35H,12-15H2,1H3/q-1/t17-,19+/m1/s1
InChIKeyYKINVGYCJGUYCB-MJGOQNOKSA-N
MW498.52 g/mol
LogP3.88
Rot. Bonds3

About (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163173343) has the molecular formula C28H24N3O6- and a molecular weight of 498.52 g/mol. Its IUPAC name is (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163173343
Molecular FormulaC28H24N3O6-
Molecular Weight498.52 g/mol
Exact Mass498.17
IUPAC Name(1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3C[C@H]4C[C@@H](C3)c3ccc(N([O-])O)c(=O)n3C4)cccc2c1=O
InChIInChI=1S/C28H24N3O6/c1-16-24(32)20-8-5-9-21(26(20)37-25(16)18-6-3-2-4-7-18)27(33)29-13-17-12-19(15-29)22-10-11-23(31(35)36)28(34)30(22)14-17/h2-11,17,19,35H,12-15H2,1H3/q-1/t17-,19+/m1/s1
InChIKeyYKINVGYCJGUYCB-MJGOQNOKSA-N
XLogP3.88
TPSA119.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
8-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166196840
5-[hydroxy(oxido)amino]-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163124305
8-(4-hydroxypiperidine-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 78802519
8-[3-(1-aminoethyl)piperidine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 119595081
7-amino-2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 166242478
5-[hydroxy(oxido)amino]-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163153536
N-[1-[2-[5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 163159094
8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166195760
8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 2406363
5-[hydroxy(oxido)amino]-11-[3-(1-propan-2-ylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163155466
(1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163135331

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163173343) is (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1c(-c2ccccc2)oc2c(C(=O)N3C[C@H]4C[C@@H](C3)c3ccc(N([O-])O)c(=O)n3C4)cccc2c1=O.
What is the InChIKey of (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YKINVGYCJGUYCB-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H24N3O6/c1-16-24(32)20-8-5-9-21(26(20)37-25(16)18-6-3-2-4-7-18)27(33)29-13-17-12-19(15-29)22-10-11-23(31(35)36)28(34)30(22)14-17/h2-11,17,19,35H,12-15H2,1H3/q-1/t17-,19+/m1/s1.
What are the key properties of (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 498.52 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5-[hydroxy(oxido)amino]-11-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163173343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).