(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne

C24H35N3O — CID 155705821

IUPAC(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne
SMILESC#CC.C=C/C=N/C=C(\C)CN(C)CC1=C/C(=C/CC)C(=C(C)C)CNC1=O
InChIInChI=1S/C21H31N3O.C3H4/c1-7-9-18-11-19(21(25)23-13-20(18)16(3)4)15-24(6)14-17(5)12-22-10-8-2;1-3-2/h8-12H,2,7,13-15H2,1,3-6H3,(H,23,25);1H,2H3/b17-12+,18-9-,22-10+;
InChIKeyDERQMDQKPXSAJP-PABHHOSNSA-N
MW381.56 g/mol
LogP4.45
Rot. Bonds7

About (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne

(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne (PubChem CID 155705821) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne.

Molecular Properties

Compound Name(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne
PubChem CID155705821
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne
SMILESC#CC.C=C/C=N/C=C(\C)CN(C)CC1=C/C(=C/CC)C(=C(C)C)CNC1=O
InChIInChI=1S/C21H31N3O.C3H4/c1-7-9-18-11-19(21(25)23-13-20(18)16(3)4)15-24(6)14-17(5)12-22-10-8-2;1-3-2/h8-12H,2,7,13-15H2,1,3-6H3,(H,23,25);1H,2H3/b17-12+,18-9-,22-10+;
InChIKeyDERQMDQKPXSAJP-PABHHOSNSA-N
XLogP4.45
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne?
The IUPAC name of (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne (CID 155705821) is (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne.
What is the SMILES notation for (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne?
The canonical SMILES for (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne is C#CC.C=C/C=N/C=C(\C)CN(C)CC1=C/C(=C/CC)C(=C(C)C)CNC1=O.
What is the InChIKey of (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne?
The InChIKey is DERQMDQKPXSAJP-PABHHOSNSA-N. The full InChI is InChI=1S/C21H31N3O.C3H4/c1-7-9-18-11-19(21(25)23-13-20(18)16(3)4)15-24(6)14-17(5)12-22-10-8-2;1-3-2/h8-12H,2,7,13-15H2,1,3-6H3,(H,23,25);1H,2H3/b17-12+,18-9-,22-10+;.
What are the key properties of (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne?
(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne has a molecular weight of 381.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne is sourced from PubChem (CID 155705821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).