2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone

C28H24N2O — CID 174376523

IUPAC2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone
SMILESC1=CN=c2ccccc2=NC1.O=C=C1CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C19H16O.C9H8N2/c20-12-14-5-3-7-17-16(14)10-11-18-15-6-2-1-4-13(15)8-9-19(17)18;1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4,6,10-11H,3,5,7-9H2;1-6H,7H2
InChIKeyCJXVPLDMGHJXQX-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.46
Rot. Bonds

About 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone

2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone (PubChem CID 174376523) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone.

Molecular Properties

Compound Name2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone
PubChem CID174376523
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone
SMILESC1=CN=c2ccccc2=NC1.O=C=C1CCCc2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C19H16O.C9H8N2/c20-12-14-5-3-7-17-16(14)10-11-18-15-6-2-1-4-13(15)8-9-19(17)18;1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4,6,10-11H,3,5,7-9H2;1-6H,7H2
InChIKeyCJXVPLDMGHJXQX-UHFFFAOYSA-N
XLogP4.46
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
3H-1,4-benzodiazepine;1,2,3,4,5,6-hexahydrochrysene
CID 174271314
2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine
CID 174535292
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
9,10-dihydrophenanthrene-2-carbonitrile
CID 141332736
tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-6-carboxylic acid
CID 13281341
9,10-dihydrophenanthrene;ethane
CID 143759681
1-bromo-9,10-dihydrophenanthrene
CID 147917753
1,2,4,5-tetrahydrobenzo[g]indazol-3-one
CID 10397540
1,4,5,6-tetrahydrochrysen-1-ol
CID 174835162
2,4-benzothiazepine;cyclohepta-1,3,5-triene;1,2,3,4,5,6-hexahydrochrysene
CID 174461966

Frequently Asked Questions

What is the IUPAC name of 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone?
The IUPAC name of 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone (CID 174376523) is 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone.
What is the SMILES notation for 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone?
The canonical SMILES for 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone is C1=CN=c2ccccc2=NC1.O=C=C1CCCc2c1ccc1c2CCc2ccccc2-1.
What is the InChIKey of 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone?
The InChIKey is CJXVPLDMGHJXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O.C9H8N2/c20-12-14-5-3-7-17-16(14)10-11-18-15-6-2-1-4-13(15)8-9-19(17)18;1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4,6,10-11H,3,5,7-9H2;1-6H,7H2.
What are the key properties of 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone?
2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone has a molecular weight of 404.51 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,5-benzodiazepine;3,4,5,6-tetrahydro-2H-chrysen-1-ylidenemethanone is sourced from PubChem (CID 174376523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).