N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide

C24H31N3O2 — CID 175642993

IUPACN-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
SMILESCCNC(=O)c1cccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c1
InChIInChI=1S/C24H31N3O2/c1-4-25-24(29)19-7-5-6-18(9-19)20-10-22-21-8-17(14-27(22)23(28)11-20)13-26(15-21)12-16(2)3/h5-7,9-11,16-17,21H,4,8,12-15H2,1-3H3,(H,25,29)/t17-,21+/m0/s1
InChIKeyIAOSCAUVFZXBAS-LAUBAEHRSA-N
MW393.53 g/mol
LogP3.34
Rot. Bonds5

About N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide

N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide (PubChem CID 175642993) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
PubChem CID175642993
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
SMILESCCNC(=O)c1cccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c1
InChIInChI=1S/C24H31N3O2/c1-4-25-24(29)19-7-5-6-18(9-19)20-10-22-21-8-17(14-27(22)23(28)11-20)13-26(15-21)12-16(2)3/h5-7,9-11,16-17,21H,4,8,12-15H2,1-3H3,(H,25,29)/t17-,21+/m0/s1
InChIKeyIAOSCAUVFZXBAS-LAUBAEHRSA-N
XLogP3.34
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
CID 175641807
(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645232
(1R,9S)-11-(2-methylpropyl)-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642229
(1R,9S)-4-(2,4-dimethoxyphenyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643341
(1R,9S)-4-(5-methoxy-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643980
(1R,9S)-11-(2-methylpropyl)-4-(1,6-naphthyridin-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641084
methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
CID 175645867
(1R,9S)-11-(2-methylpropyl)-4-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506633
(1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506898
(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643049
(1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642831
(1R,9S)-4-phenyl-11-(3,3,3-trifluoropropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641838

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide?
The IUPAC name of N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide (CID 175642993) is N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide.
What is the SMILES notation for N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide?
The canonical SMILES for N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide is CCNC(=O)c1cccc(-c2cc3n(c(=O)c2)C[C@H]2C[C@@H]3CN(CC(C)C)C2)c1.
What is the InChIKey of N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide?
The InChIKey is IAOSCAUVFZXBAS-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-4-25-24(29)19-7-5-6-18(9-19)20-10-22-21-8-17(14-27(22)23(28)11-20)13-26(15-21)12-16(2)3/h5-7,9-11,16-17,21H,4,8,12-15H2,1-3H3,(H,25,29)/t17-,21+/m0/s1.
What are the key properties of N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide?
N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide has a molecular weight of 393.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide is sourced from PubChem (CID 175642993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).