(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C18H18N4O4 — CID 155492859

IUPAC(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(c1nc2ccccc2c(=O)[nH]1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C18H18N4O4/c23-14-10-13-18(22(14)7-3-9-26-18)6-8-21(13)17(25)15-19-12-5-2-1-4-11(12)16(24)20-15/h1-2,4-5,13H,3,6-10H2,(H,19,20,24)/t13-,18+/m1/s1
InChIKeyYZGPKECDWRSOSO-ACJLOTCBSA-N
MW354.37 g/mol
LogP0.49
Rot. Bonds1

About (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 155492859) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID155492859
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(c1nc2ccccc2c(=O)[nH]1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C18H18N4O4/c23-14-10-13-18(22(14)7-3-9-26-18)6-8-21(13)17(25)15-19-12-5-2-1-4-11(12)16(24)20-15/h1-2,4-5,13H,3,6-10H2,(H,19,20,24)/t13-,18+/m1/s1
InChIKeyYZGPKECDWRSOSO-ACJLOTCBSA-N
XLogP0.49
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one with MolForge

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

Launch Full Analysis

Related Compounds

formic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155940429
(1S,8R)-9-(2-cyclopropylquinoline-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155498435
(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819633
(1S,5R)-4-(quinoline-6-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154823163
(1S,5R)-4-(1-oxo-2,3-dihydroindene-4-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154817609
methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate
CID 155504187
(1S,5R)-4-[2-(1,2-benzoxazol-3-yl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154818656
(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155498796
2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
CID 136851165
2-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
CID 136664971
(1S,5R)-4-(4-chloro-3-methylbenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820626
(1S,8R)-9-(1-benzothiophene-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155494706

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 155492859) is (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is O=C(c1nc2ccccc2c(=O)[nH]1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is YZGPKECDWRSOSO-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-14-10-13-18(22(14)7-3-9-26-18)6-8-21(13)17(25)15-19-12-5-2-1-4-11(12)16(24)20-15/h1-2,4-5,13H,3,6-10H2,(H,19,20,24)/t13-,18+/m1/s1.
What are the key properties of (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 354.37 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 155492859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).