(1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C22H20N4O3 — CID 163069230

IUPAC(1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESN#CC(=Cc1ccccc1)C(=O)NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H20N4O3/c23-11-17(9-15-5-2-1-3-6-15)21(28)24-22(29)25-12-16-10-18(14-25)19-7-4-8-20(27)26(19)13-16/h1-9,16,18H,10,12-14H2,(H,24,28,29)/t16-,18-/m0/s1
InChIKeyDPLQXMYYGOBWBN-WMZOPIPTSA-N
MW388.43 g/mol
LogP2.11
Rot. Bonds2

About (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 163069230) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID163069230
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESN#CC(=Cc1ccccc1)C(=O)NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H20N4O3/c23-11-17(9-15-5-2-1-3-6-15)21(28)24-22(29)25-12-16-10-18(14-25)19-7-4-8-20(27)26(19)13-16/h1-9,16,18H,10,12-14H2,(H,24,28,29)/t16-,18-/m0/s1
InChIKeyDPLQXMYYGOBWBN-WMZOPIPTSA-N
XLogP2.11
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 171156959
(1S,9S)-N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 6569103
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1S,9R)-6-oxo-N-[6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]hexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 71618839
(1R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 154809041
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 72735124
methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate
CID 171153870
methyl (2R)-2-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetate
CID 98470262
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 163069230) is (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is N#CC(=Cc1ccccc1)C(=O)NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is DPLQXMYYGOBWBN-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H20N4O3/c23-11-17(9-15-5-2-1-3-6-15)21(28)24-22(29)25-12-16-10-18(14-25)19-7-4-8-20(27)26(19)13-16/h1-9,16,18H,10,12-14H2,(H,24,28,29)/t16-,18-/m0/s1.
What are the key properties of (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-N-(2-cyano-3-phenylprop-2-enoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 163069230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).