17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C22H16N6O — CID 2005345

IUPAC17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESC=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2N=Cc1ccccc1
InChIInChI=1S/C22H16N6O/c1-2-12-27-14-23-20-18(22(27)29)19-21(26-17-11-7-6-10-16(17)25-19)28(20)24-13-15-8-4-3-5-9-15/h2-11,13-14H,1,12H2
InChIKeyBMSRJNZTLBDBQR-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.36
Rot. Bonds4

About 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 2005345) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID2005345
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESC=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2N=Cc1ccccc1
InChIInChI=1S/C22H16N6O/c1-2-12-27-14-23-20-18(22(27)29)19-21(26-17-11-7-6-10-16(17)25-19)28(20)24-13-15-8-4-3-5-9-15/h2-11,13-14H,1,12H2
InChIKeyBMSRJNZTLBDBQR-UHFFFAOYSA-N
XLogP3.36
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 2005345) is 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2N=Cc1ccccc1.
What is the InChIKey of 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is BMSRJNZTLBDBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c1-2-12-27-14-23-20-18(22(27)29)19-21(26-17-11-7-6-10-16(17)25-19)28(20)24-13-15-8-4-3-5-9-15/h2-11,13-14H,1,12H2.
What are the key properties of 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 380.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(benzylideneamino)-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 2005345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).