(7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C17H18ClN3O3 — CID 177320914

IUPAC(7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCOc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C17H18ClN3O3/c1-23-13-9-12(18)19-16(20-13)14-10-5-4-8-17(15(10)24-21-14)7-3-2-6-11(17)22/h9H,2-8H2,1H3/t17-/m1/s1
InChIKeyFJOQIMKNYGEFLZ-QGZVFWFLSA-N
MW347.80 g/mol
LogP3.51
Rot. Bonds2

About (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 177320914) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID177320914
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCOc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C17H18ClN3O3/c1-23-13-9-12(18)19-16(20-13)14-10-5-4-8-17(15(10)24-21-14)7-3-2-6-11(17)22/h9H,2-8H2,1H3/t17-/m1/s1
InChIKeyFJOQIMKNYGEFLZ-QGZVFWFLSA-N
XLogP3.51
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 177320914) is (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is COc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1.
What is the InChIKey of (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is FJOQIMKNYGEFLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-23-13-9-12(18)19-16(20-13)14-10-5-4-8-17(15(10)24-21-14)7-3-2-6-11(17)22/h9H,2-8H2,1H3/t17-/m1/s1.
What are the key properties of (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 347.80 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 177320914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).