(5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one

C14H18N2O3 — CID 127045753

IUPAC(5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc3c(cc21)CCC[C@@H](O)[C@@H]3O
InChIInChI=1S/C14H18N2O3/c1-15-10-6-8-4-3-5-12(17)13(18)9(8)7-11(10)16(2)14(15)19/h6-7,12-13,17-18H,3-5H2,1-2H3/t12-,13-/m1/s1
InChIKeyCKYYIPXLFOSUJS-CHWSQXEVSA-N
MW262.31 g/mol
LogP0.61
Rot. Bonds

About (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one

(5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one (PubChem CID 127045753) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one.

Molecular Properties

Compound Name(5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one
PubChem CID127045753
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc3c(cc21)CCC[C@@H](O)[C@@H]3O
InChIInChI=1S/C14H18N2O3/c1-15-10-6-8-4-3-5-12(17)13(18)9(8)7-11(10)16(2)14(15)19/h6-7,12-13,17-18H,3-5H2,1-2H3/t12-,13-/m1/s1
InChIKeyCKYYIPXLFOSUJS-CHWSQXEVSA-N
XLogP0.61
TPSA67.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one?
The IUPAC name of (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one (CID 127045753) is (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one.
What is the SMILES notation for (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one?
The canonical SMILES for (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one is Cn1c(=O)n(C)c2cc3c(cc21)CCC[C@@H](O)[C@@H]3O.
What is the InChIKey of (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one?
The InChIKey is CKYYIPXLFOSUJS-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15-10-6-8-4-3-5-12(17)13(18)9(8)7-11(10)16(2)14(15)19/h6-7,12-13,17-18H,3-5H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one?
(5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5,6-dihydroxy-1,3-dimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one is sourced from PubChem (CID 127045753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).