(1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H26N4O3 — CID 124939367

IUPAC(1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CN1C(=O)c2ccccc2N[C@H]1c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H26N4O3/c32-24-12-6-11-23-20-13-18(15-30(23)24)14-29(16-20)25(33)17-31-26(19-7-2-1-3-8-19)28-22-10-5-4-9-21(22)27(31)34/h1-12,18,20,26,28H,13-17H2/t18-,20+,26+/m0/s1
InChIKeyUPGAOGYLXBYTDH-QRRVGDGBSA-N
MW454.53 g/mol
LogP3.06
Rot. Bonds3

About (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 124939367) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID124939367
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CN1C(=O)c2ccccc2N[C@H]1c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C27H26N4O3/c32-24-12-6-11-23-20-13-18(15-30(23)24)14-29(16-20)25(33)17-31-26(19-7-2-1-3-8-19)28-22-10-5-4-9-21(22)27(31)34/h1-12,18,20,26,28H,13-17H2/t18-,20+,26+/m0/s1
InChIKeyUPGAOGYLXBYTDH-QRRVGDGBSA-N
XLogP3.06
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one
CID 7097098
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
(1R,9R)-11-[2-(2-phenylindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163025520
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
(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
(1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 75366512

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 124939367) is (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CN1C(=O)c2ccccc2N[C@H]1c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UPGAOGYLXBYTDH-QRRVGDGBSA-N. The full InChI is InChI=1S/C27H26N4O3/c32-24-12-6-11-23-20-13-18(15-30(23)24)14-29(16-20)25(33)17-31-26(19-7-2-1-3-8-19)28-22-10-5-4-9-21(22)27(31)34/h1-12,18,20,26,28H,13-17H2/t18-,20+,26+/m0/s1.
What are the key properties of (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 454.53 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 124939367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).