(1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H23ClN6O2 — CID 99982825

IUPAC(1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H23ClN6O2/c23-19-6-4-16(5-7-19)17(13-28-14-24-25-26-28)9-22(31)27-10-15-8-18(12-27)20-2-1-3-21(30)29(20)11-15/h1-7,14-15,17-18H,8-13H2/t15-,17+,18+/m0/s1
InChIKeyQSQITBCOURJRGD-CGTJXYLNSA-N
MW438.92 g/mol
LogP2.31
Rot. Bonds5

About (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99982825) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99982825
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name(1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H23ClN6O2/c23-19-6-4-16(5-7-19)17(13-28-14-24-25-26-28)9-22(31)27-10-15-8-18(12-27)20-2-1-3-21(30)29(20)11-15/h1-7,14-15,17-18H,8-13H2/t15-,17+,18+/m0/s1
InChIKeyQSQITBCOURJRGD-CGTJXYLNSA-N
XLogP2.31
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

11-[3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163046426
(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018
(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-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152521
(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
11-[1-(tetrazol-1-yl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 123132717
11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 123132709
3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one
CID 71703546
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1S,9S)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 124775453

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99982825) is (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QSQITBCOURJRGD-CGTJXYLNSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c23-19-6-4-16(5-7-19)17(13-28-14-24-25-26-28)9-22(31)27-10-15-8-18(12-27)20-2-1-3-21(30)29(20)11-15/h1-7,14-15,17-18H,8-13H2/t15-,17+,18+/m0/s1.
What are the key properties of (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 438.92 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99982825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).