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

C19H20N4O6 — CID 155940429

IUPACformic acid;(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.O=CO
InChIInChI=1S/C18H18N4O4.CH2O2/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;2-1-3/h1-2,4-5,13H,3,6-10H2,(H,19,20,24);1H,(H,2,3)/t13-,18+;/m1./s1
InChIKeyDKAGKTVMZVYQQT-WJKBNZMCSA-N
MW400.39 g/mol
LogP0.19
Rot. Bonds1

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

formic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 155940429) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is formic acid;(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 Nameformic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID155940429
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Nameformic acid;(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.O=CO
InChIInChI=1S/C18H18N4O4.CH2O2/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;2-1-3/h1-2,4-5,13H,3,6-10H2,(H,19,20,24);1H,(H,2,3)/t13-,18+;/m1./s1
InChIKeyDKAGKTVMZVYQQT-WJKBNZMCSA-N
XLogP0.19
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155492859
(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-(1-oxo-2,3-dihydroindene-4-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154817609
(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
(1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504067
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308

Frequently Asked Questions

What is the IUPAC name of formic acid;(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 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) is formic acid;(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 formic acid;(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 formic acid;(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.O=CO.
What is the InChIKey of formic acid;(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 DKAGKTVMZVYQQT-WJKBNZMCSA-N. The full InChI is InChI=1S/C18H18N4O4.CH2O2/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;2-1-3/h1-2,4-5,13H,3,6-10H2,(H,19,20,24);1H,(H,2,3)/t13-,18+;/m1./s1.
What are the key properties of formic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
formic acid;(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 400.39 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(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 155940429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).