(4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione

C17H18N2O3 — CID 163904070

IUPAC(4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione
SMILES[2H][C@@]1(n2c(C)nc3ccc(C)cc3c2=O)CCCC(=O)CC1=O
InChIInChI=1S/C17H18N2O3/c1-10-6-7-14-13(8-10)17(22)19(11(2)18-14)15-5-3-4-12(20)9-16(15)21/h6-8,15H,3-5,9H2,1-2H3/t15-/m1/s1/i15D
InChIKeyQMJONEZXKNVELW-ROGGJZNOSA-N
MW299.35 g/mol
LogP2.27
Rot. Bonds1

About (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione

(4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione (PubChem CID 163904070) has the molecular formula C17H18N2O3 and a molecular weight of 299.35 g/mol. Its IUPAC name is (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione
PubChem CID163904070
Molecular FormulaC17H18N2O3
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name(4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione
SMILES[2H][C@@]1(n2c(C)nc3ccc(C)cc3c2=O)CCCC(=O)CC1=O
InChIInChI=1S/C17H18N2O3/c1-10-6-7-14-13(8-10)17(22)19(11(2)18-14)15-5-3-4-12(20)9-16(15)21/h6-8,15H,3-5,9H2,1-2H3/t15-/m1/s1/i15D
InChIKeyQMJONEZXKNVELW-ROGGJZNOSA-N
XLogP2.27
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione?
The IUPAC name of (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione (CID 163904070) is (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione.
What is the SMILES notation for (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione?
The canonical SMILES for (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione is [2H][C@@]1(n2c(C)nc3ccc(C)cc3c2=O)CCCC(=O)CC1=O.
What is the InChIKey of (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione?
The InChIKey is QMJONEZXKNVELW-ROGGJZNOSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-6-7-14-13(8-10)17(22)19(11(2)18-14)15-5-3-4-12(20)9-16(15)21/h6-8,15H,3-5,9H2,1-2H3/t15-/m1/s1/i15D.
What are the key properties of (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione?
(4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione has a molecular weight of 299.35 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-deuterio-4-(2,6-dimethyl-4-oxoquinazolin-3-yl)cycloheptane-1,3-dione is sourced from PubChem (CID 163904070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).