methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide

C20H23N3O — CID 159883686

IUPACmethane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
SMILESC.C=CC(=O)/N=C1\N=C2C=CC(C(C)C)=CN2Cc2ccccc21
InChIInChI=1S/C19H19N3O.CH4/c1-4-18(23)21-19-16-8-6-5-7-15(16)12-22-11-14(13(2)3)9-10-17(22)20-19;/h4-11,13H,1,12H2,2-3H3;1H4/b21-19-;
InChIKeyNTVZVYINHQBUBB-WQGAEACMSA-N
MW321.42 g/mol
LogP4.11
Rot. Bonds2

About methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide

methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide (PubChem CID 159883686) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide.

Molecular Properties

Compound Namemethane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
PubChem CID159883686
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Namemethane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
SMILESC.C=CC(=O)/N=C1\N=C2C=CC(C(C)C)=CN2Cc2ccccc21
InChIInChI=1S/C19H19N3O.CH4/c1-4-18(23)21-19-16-8-6-5-7-15(16)12-22-11-14(13(2)3)9-10-17(22)20-19;/h4-11,13H,1,12H2,2-3H3;1H4/b21-19-;
InChIKeyNTVZVYINHQBUBB-WQGAEACMSA-N
XLogP4.11
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide?
The IUPAC name of methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide (CID 159883686) is methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide.
What is the SMILES notation for methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide?
The canonical SMILES for methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide is C.C=CC(=O)/N=C1\N=C2C=CC(C(C)C)=CN2Cc2ccccc21.
What is the InChIKey of methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide?
The InChIKey is NTVZVYINHQBUBB-WQGAEACMSA-N. The full InChI is InChI=1S/C19H19N3O.CH4/c1-4-18(23)21-19-16-8-6-5-7-15(16)12-22-11-14(13(2)3)9-10-17(22)20-19;/h4-11,13H,1,12H2,2-3H3;1H4/b21-19-;.
What are the key properties of methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide?
methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide has a molecular weight of 321.42 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-(2-propan-2-yl-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide is sourced from PubChem (CID 159883686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).