N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide

C21H21N3O — CID 4166689

IUPACN-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide
SMILESO=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)C12CCC(CC1)C2
InChIInChI=1S/C21H21N3O/c25-20(21-10-8-15(13-21)9-11-21)23-19-17-6-2-1-5-16(17)14-24-12-4-3-7-18(24)22-19/h1-7,12,15H,8-11,13-14H2/b23-19-
InChIKeyUBGOTERVGNYXCV-NMWGTECJSA-N
MW331.42 g/mol
LogP3.84
Rot. Bonds1

About N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide

N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4166689) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4166689
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC NameN-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide
SMILESO=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)C12CCC(CC1)C2
InChIInChI=1S/C21H21N3O/c25-20(21-10-8-15(13-21)9-11-21)23-19-17-6-2-1-5-16(17)14-24-12-4-3-7-18(24)22-19/h1-7,12,15H,8-11,13-14H2/b23-19-
InChIKeyUBGOTERVGNYXCV-NMWGTECJSA-N
XLogP3.84
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide (CID 4166689) is N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide is O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)C12CCC(CC1)C2.
What is the InChIKey of N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is UBGOTERVGNYXCV-NMWGTECJSA-N. The full InChI is InChI=1S/C21H21N3O/c25-20(21-10-8-15(13-21)9-11-21)23-19-17-6-2-1-5-16(17)14-24-12-4-3-7-18(24)22-19/h1-7,12,15H,8-11,13-14H2/b23-19-.
What are the key properties of N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide?
N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4166689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).