3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one

C21H19N5O — CID 3405757

IUPAC3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one
SMILESNc1c2c(nn1Cc1ccccc1)CCCn1c-2nc2ccccc2c1=O
InChIInChI=1S/C21H19N5O/c22-19-18-17(24-26(19)13-14-7-2-1-3-8-14)11-6-12-25-20(18)23-16-10-5-4-9-15(16)21(25)27/h1-5,7-10H,6,11-13,22H2
InChIKeyQVKJHBXKBHWWLY-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.84
Rot. Bonds2

About 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one

3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one (PubChem CID 3405757) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one.

Molecular Properties

Compound Name3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one
PubChem CID3405757
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one
SMILESNc1c2c(nn1Cc1ccccc1)CCCn1c-2nc2ccccc2c1=O
InChIInChI=1S/C21H19N5O/c22-19-18-17(24-26(19)13-14-7-2-1-3-8-14)11-6-12-25-20(18)23-16-10-5-4-9-15(16)21(25)27/h1-5,7-10H,6,11-13,22H2
InChIKeyQVKJHBXKBHWWLY-UHFFFAOYSA-N
XLogP2.84
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one with MolForge

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Related Compounds

3-amino-4-(4-methylphenyl)-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one
CID 3408773
3-amino-4-(2-hydroxyethyl)-14-methyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12(17),13,15-hexaen-11-one
CID 3436162
8,9-dihydro-7H-pyrido[2,1-b]quinazoline-6,11-dione
CID 11275922
1-(benzylamino)-3,4-dihydropyrazino[2,1-b]quinazolin-6-one
CID 101433684
3-benzyl-2-pyrrolidin-1-ylquinazolin-4-one
CID 126457829
3-(hydroxymethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 604015
(6E)-6-[(4-phenylphenyl)hydrazinylidene]-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 13381237
(6Z)-6-[(4-hydroxyphenyl)hydrazinylidene]-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 135747058
3,4-dihydro-2H-[1,3]oxazino[2,3-b]quinazolin-6-one
CID 13381483
3-amino-1,4-dihydropyrazino[2,1-b]quinazolin-6-one
CID 2160998
5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
CID 82589961
2-benzylindazole-3-carbaldehyde
CID 122574247

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one?
The IUPAC name of 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one (CID 3405757) is 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one.
What is the SMILES notation for 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one?
The canonical SMILES for 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one is Nc1c2c(nn1Cc1ccccc1)CCCn1c-2nc2ccccc2c1=O.
What is the InChIKey of 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one?
The InChIKey is QVKJHBXKBHWWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-19-18-17(24-26(19)13-14-7-2-1-3-8-14)11-6-12-25-20(18)23-16-10-5-4-9-15(16)21(25)27/h1-5,7-10H,6,11-13,22H2.
What are the key properties of 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one?
3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one has a molecular weight of 357.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-benzyl-4,5,10,18-tetrazatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),2,5,12,14,16-hexaen-11-one is sourced from PubChem (CID 3405757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).