3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one

C16H22N2O4 — CID 139796327

IUPAC3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one
SMILESCOc1cc2c(cc1OC)NC(=O)N([C@@H]1CCCC[C@H]1O)C2
InChIInChI=1S/C16H22N2O4/c1-21-14-7-10-9-18(12-5-3-4-6-13(12)19)16(20)17-11(10)8-15(14)22-2/h7-8,12-13,19H,3-6,9H2,1-2H3,(H,17,20)/t12-,13-/m1/s1
InChIKeySBMLBXIRSHFVEY-CHWSQXEVSA-N
MW306.36 g/mol
LogP2.35
Rot. Bonds3

About 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one

3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one (PubChem CID 139796327) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one
PubChem CID139796327
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one
SMILESCOc1cc2c(cc1OC)NC(=O)N([C@@H]1CCCC[C@H]1O)C2
InChIInChI=1S/C16H22N2O4/c1-21-14-7-10-9-18(12-5-3-4-6-13(12)19)16(20)17-11(10)8-15(14)22-2/h7-8,12-13,19H,3-6,9H2,1-2H3,(H,17,20)/t12-,13-/m1/s1
InChIKeySBMLBXIRSHFVEY-CHWSQXEVSA-N
XLogP2.35
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one (CID 139796327) is 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one is COc1cc2c(cc1OC)NC(=O)N([C@@H]1CCCC[C@H]1O)C2.
What is the InChIKey of 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one?
The InChIKey is SBMLBXIRSHFVEY-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-21-14-7-10-9-18(12-5-3-4-6-13(12)19)16(20)17-11(10)8-15(14)22-2/h7-8,12-13,19H,3-6,9H2,1-2H3,(H,17,20)/t12-,13-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one?
3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one has a molecular weight of 306.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-hydroxycyclohexyl]-6,7-dimethoxy-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 139796327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).