ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one

C20H34N4O — CID 142824256

IUPACethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESC=C(C)C1=C(/N=C\C)Nc2ncccc2C(=O)N1C.CC.CC.CC
InChIInChI=1S/C14H16N4O.3C2H6/c1-5-15-13-11(9(2)3)18(4)14(19)10-7-6-8-16-12(10)17-13;3*1-2/h5-8H,2H2,1,3-4H3,(H,16,17);3*1-2H3/b15-5-;;;
InChIKeyBNTHLYJLFHVBAT-YIYSYREMSA-N
MW346.52 g/mol
LogP5.49
Rot. Bonds2

About ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one

ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142824256) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Nameethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142824256
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Nameethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESC=C(C)C1=C(/N=C\C)Nc2ncccc2C(=O)N1C.CC.CC.CC
InChIInChI=1S/C14H16N4O.3C2H6/c1-5-15-13-11(9(2)3)18(4)14(19)10-7-6-8-16-12(10)17-13;3*1-2/h5-8H,2H2,1,3-4H3,(H,16,17);3*1-2H3/b15-5-;;;
InChIKeyBNTHLYJLFHVBAT-YIYSYREMSA-N
XLogP5.49
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one (CID 142824256) is ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one is C=C(C)C1=C(/N=C\C)Nc2ncccc2C(=O)N1C.CC.CC.CC.
What is the InChIKey of ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is BNTHLYJLFHVBAT-YIYSYREMSA-N. The full InChI is InChI=1S/C14H16N4O.3C2H6/c1-5-15-13-11(9(2)3)18(4)14(19)10-7-6-8-16-12(10)17-13;3*1-2/h5-8H,2H2,1,3-4H3,(H,16,17);3*1-2H3/b15-5-;;;.
What are the key properties of ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one?
ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 346.52 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(Z)-ethylideneamino]-4-methyl-3-prop-1-en-2-yl-1H-pyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 142824256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).