(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

C22H23N5O3 — CID 98618689

IUPAC(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
SMILESO=C(CCCn1nnc2ccccc2c1=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H23N5O3/c28-20(9-4-10-27-22(30)17-5-1-2-6-18(17)23-24-27)25-12-15-11-16(14-25)19-7-3-8-21(29)26(19)13-15/h1-3,5-8,15-16H,4,9-14H2/t15-,16-/m1/s1
InChIKeyMUSQJINSZSUORR-HZPDHXFCSA-N
MW405.46 g/mol
LogP1.38
Rot. Bonds4

About (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

(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 (PubChem CID 98618689) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98618689
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(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
SMILESO=C(CCCn1nnc2ccccc2c1=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H23N5O3/c28-20(9-4-10-27-22(30)17-5-1-2-6-18(17)23-24-27)25-12-15-11-16(14-25)19-7-3-8-21(29)26(19)13-15/h1-3,5-8,15-16H,4,9-14H2/t15-,16-/m1/s1
InChIKeyMUSQJINSZSUORR-HZPDHXFCSA-N
XLogP1.38
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 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
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
(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
N-benzyl-5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanamide
CID 45369902
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
CID 5047312
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
(1R,9S)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124938969
(1S,9R)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 110207482
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CCCn1nnc2ccccc2c1=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (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?
The InChIKey is MUSQJINSZSUORR-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-20(9-4-10-27-22(30)17-5-1-2-6-18(17)23-24-27)25-12-15-11-16(14-25)19-7-3-8-21(29)26(19)13-15/h1-3,5-8,15-16H,4,9-14H2/t15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.46 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98618689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).