(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H16N4O4 — CID 155912818

IUPAC(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)c1nc3ccccc3c(=O)[nH]1)C2
InChIInChI=1S/C16H16N4O4/c21-14-9-5-20(6-10(17-14)8-24-7-9)16(23)13-18-12-4-2-1-3-11(12)15(22)19-13/h1-4,9-10H,5-8H2,(H,17,21)(H,18,19,22)/t9-,10+/m1/s1
InChIKeyWXYFRJHEWGBRGT-ZJUUUORDSA-N
MW328.33 g/mol
LogP-0.49
Rot. Bonds1

About (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155912818) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155912818
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C(=O)c1nc3ccccc3c(=O)[nH]1)C2
InChIInChI=1S/C16H16N4O4/c21-14-9-5-20(6-10(17-14)8-24-7-9)16(23)13-18-12-4-2-1-3-11(12)15(22)19-13/h1-4,9-10H,5-8H2,(H,17,21)(H,18,19,22)/t9-,10+/m1/s1
InChIKeyWXYFRJHEWGBRGT-ZJUUUORDSA-N
XLogP-0.49
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Launch Full Analysis

Related Compounds

2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
(1S,5R)-7-(1H-indole-7-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155507493
acetic acid;(1S,5R)-7-(imidazo[1,2-a]pyrimidine-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155972209
2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
CID 136743347
2-[(3R,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3H-quinazolin-4-one
CID 137248565
1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137293752
2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135908349
(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
CID 155972287
4-oxo-4-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-N-phenylbutanamide
CID 157020340
(9aS)-8-methyl-2-(4-oxo-3H-quinazoline-2-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 136697837
2-cyclopentyl-N-[[1-(4-oxo-3H-quinazoline-2-carbonyl)piperidin-4-yl]methyl]acetamide
CID 137200046

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155912818) is (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1nc3ccccc3c(=O)[nH]1)C2.
What is the InChIKey of (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is WXYFRJHEWGBRGT-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-14-9-5-20(6-10(17-14)8-24-7-9)16(23)13-18-12-4-2-1-3-11(12)15(22)19-13/h1-4,9-10H,5-8H2,(H,17,21)(H,18,19,22)/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 328.33 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155912818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).