N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide

C21H18N6O2 — CID 137260422

IUPACN-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide
SMILESO=C1NC2=C/C(=N/C(=O)c3cccc(-n4cnnn4)c3)C=CC2C2=C1CCCC2
InChIInChI=1S/C21H18N6O2/c28-20(13-4-3-5-15(10-13)27-12-22-25-26-27)23-14-8-9-17-16-6-1-2-7-18(16)21(29)24-19(17)11-14/h3-5,8-12,17H,1-2,6-7H2,(H,24,29)/b23-14+
InChIKeySYSDLHWVSSRTFR-OEAKJJBVSA-N
MW386.42 g/mol
LogP2.31
Rot. Bonds2

About N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide

N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide (PubChem CID 137260422) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide
PubChem CID137260422
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide
SMILESO=C1NC2=C/C(=N/C(=O)c3cccc(-n4cnnn4)c3)C=CC2C2=C1CCCC2
InChIInChI=1S/C21H18N6O2/c28-20(13-4-3-5-15(10-13)27-12-22-25-26-27)23-14-8-9-17-16-6-1-2-7-18(16)21(29)24-19(17)11-14/h3-5,8-12,17H,1-2,6-7H2,(H,24,29)/b23-14+
InChIKeySYSDLHWVSSRTFR-OEAKJJBVSA-N
XLogP2.31
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-fluorobenzamide
CID 137259536
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CID 128927605
N-(1-phenylcyclobutyl)-3-(tetrazol-1-yl)benzamide
CID 51273111
(3-hydroxypiperidin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 110881986
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(tetrazol-1-yl)benzamide
CID 3215286
(3S)-1-[3-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113704
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 55474017
[3-(methylamino)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 119490146
N-(dicyclopropylmethyl)-3-(tetrazol-1-yl)benzamide
CID 25492900
N-(cyclohexylmethyl)-3-(tetrazol-1-yl)benzamide
CID 42997884
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 51292540

Frequently Asked Questions

What is the IUPAC name of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide?
The IUPAC name of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide (CID 137260422) is N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide is O=C1NC2=C/C(=N/C(=O)c3cccc(-n4cnnn4)c3)C=CC2C2=C1CCCC2.
What is the InChIKey of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide?
The InChIKey is SYSDLHWVSSRTFR-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18N6O2/c28-20(13-4-3-5-15(10-13)27-12-22-25-26-27)23-14-8-9-17-16-6-1-2-7-18(16)21(29)24-19(17)11-14/h3-5,8-12,17H,1-2,6-7H2,(H,24,29)/b23-14+.
What are the key properties of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide?
N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide has a molecular weight of 386.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 137260422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).