4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

C24H20N2O — CID 2793703

IUPAC4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
SMILESCCc1c(NCc2ccccc2)c2cccc3c4ccccc4n(c1=O)c23
InChIInChI=1S/C24H20N2O/c1-2-17-22(25-15-16-9-4-3-5-10-16)20-13-8-12-19-18-11-6-7-14-21(18)26(23(19)20)24(17)27/h3-14,25H,2,15H2,1H3
InChIKeyJVKDAPIBGFZIBZ-UHFFFAOYSA-N
MW352.44 g/mol
LogP5.22
Rot. Bonds4

About 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one (PubChem CID 2793703) has the molecular formula C24H20N2O and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one.

Molecular Properties

Compound Name4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
PubChem CID2793703
Molecular FormulaC24H20N2O
Molecular Weight352.44 g/mol
Exact Mass352.16
IUPAC Name4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
SMILESCCc1c(NCc2ccccc2)c2cccc3c4ccccc4n(c1=O)c23
InChIInChI=1S/C24H20N2O/c1-2-17-22(25-15-16-9-4-3-5-10-16)20-13-8-12-19-18-11-6-7-14-21(18)26(23(19)20)24(17)27/h3-14,25H,2,15H2,1H3
InChIKeyJVKDAPIBGFZIBZ-UHFFFAOYSA-N
XLogP5.22
TPSA33.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one with MolForge

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Related Compounds

4-hydroxy-3-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
CID 54705810
4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
CID 54693055
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
5-(9-benzylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 170946861
3-ethyl-4-(methylamino)-1-phenylquinolin-2-one
CID 123908561
2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one
CID 146639154
1-amino-3-ethyl-4-(methylamino)quinolin-2-one
CID 66900234
15-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-19-one
CID 147136611
2-[4-(benzylamino)-2-oxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 56685509
5-[3-(3-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 158643632
6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 160954805
19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 154721679

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one?
The IUPAC name of 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one (CID 2793703) is 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one.
What is the SMILES notation for 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one?
The canonical SMILES for 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one is CCc1c(NCc2ccccc2)c2cccc3c4ccccc4n(c1=O)c23.
What is the InChIKey of 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one?
The InChIKey is JVKDAPIBGFZIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O/c1-2-17-22(25-15-16-9-4-3-5-10-16)20-13-8-12-19-18-11-6-7-14-21(18)26(23(19)20)24(17)27/h3-14,25H,2,15H2,1H3.
What are the key properties of 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one?
4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one has a molecular weight of 352.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one is sourced from PubChem (CID 2793703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).