(1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H30N4O3 — CID 42235416

IUPAC(1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H30N4O3/c32-25-7-3-6-24-21-12-19(15-31(24)25)14-29(16-21)26(33)20-10-8-18(9-11-20)13-30-17-28-23-5-2-1-4-22(23)27(30)34/h1-7,17-21H,8-16H2/t18?,19-,20?,21+/m0/s1
InChIKeyFPJSWANWJZHUTD-KWJLTHHISA-N
MW458.56 g/mol
LogP3.01
Rot. Bonds3

About (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 42235416) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID42235416
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H30N4O3/c32-25-7-3-6-24-21-12-19(15-31(24)25)14-29(16-21)26(33)20-10-8-18(9-11-20)13-30-17-28-23-5-2-1-4-22(23)27(30)34/h1-7,17-21H,8-16H2/t18?,19-,20?,21+/m0/s1
InChIKeyFPJSWANWJZHUTD-KWJLTHHISA-N
XLogP3.01
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S,9S)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98206211
11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4838591
(1R,9S)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 132760919
3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138989035
(1R,9R)-11-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98618689
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1R,9S)-11-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99997638
(1S,9R)-11-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51894463
(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 100626316
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
(1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982519

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 42235416) is (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FPJSWANWJZHUTD-KWJLTHHISA-N. The full InChI is InChI=1S/C27H30N4O3/c32-25-7-3-6-24-21-12-19(15-31(24)25)14-29(16-21)26(33)20-10-8-18(9-11-20)13-30-17-28-23-5-2-1-4-22(23)27(30)34/h1-7,17-21H,8-16H2/t18?,19-,20?,21+/m0/s1.
What are the key properties of (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 458.56 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 42235416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).