7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one

C33H33F3N4O — CID 123780996

IUPAC7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one
SMILESCC#Cc1cc2c(n(Cc3ccccc3C(F)(F)F)c1=O)=NC(Nc1ccc(C3CCNCC3)cc1)=C(CC)CC=2
InChIInChI=1S/C33H33F3N4O/c1-3-7-26-20-25-11-10-22(4-2)30(38-28-14-12-23(13-15-28)24-16-18-37-19-17-24)39-31(25)40(32(26)41)21-27-8-5-6-9-29(27)33(34,35)36/h5-6,8-9,11-15,20,24,37-38H,4,10,16-19,21H2,1-2H3
InChIKeyWLIFBGAYTPHRDM-UHFFFAOYSA-N
MW558.65 g/mol
LogP5.29
Rot. Bonds6

About 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one

7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one (PubChem CID 123780996) has the molecular formula C33H33F3N4O and a molecular weight of 558.65 g/mol. Its IUPAC name is 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one.

Molecular Properties

Compound Name7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one
PubChem CID123780996
Molecular FormulaC33H33F3N4O
Molecular Weight558.65 g/mol
Exact Mass558.26
IUPAC Name7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one
SMILESCC#Cc1cc2c(n(Cc3ccccc3C(F)(F)F)c1=O)=NC(Nc1ccc(C3CCNCC3)cc1)=C(CC)CC=2
InChIInChI=1S/C33H33F3N4O/c1-3-7-26-20-25-11-10-22(4-2)30(38-28-14-12-23(13-15-28)24-16-18-37-19-17-24)39-31(25)40(32(26)41)21-27-8-5-6-9-29(27)33(34,35)36/h5-6,8-9,11-15,20,24,37-38H,4,10,16-19,21H2,1-2H3
InChIKeyWLIFBGAYTPHRDM-UHFFFAOYSA-N
XLogP5.29
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one?
The IUPAC name of 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one (CID 123780996) is 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one.
What is the SMILES notation for 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one?
The canonical SMILES for 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one is CC#Cc1cc2c(n(Cc3ccccc3C(F)(F)F)c1=O)=NC(Nc1ccc(C3CCNCC3)cc1)=C(CC)CC=2.
What is the InChIKey of 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one?
The InChIKey is WLIFBGAYTPHRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O/c1-3-7-26-20-25-11-10-22(4-2)30(38-28-14-12-23(13-15-28)24-16-18-37-19-17-24)39-31(25)40(32(26)41)21-27-8-5-6-9-29(27)33(34,35)36/h5-6,8-9,11-15,20,24,37-38H,4,10,16-19,21H2,1-2H3.
What are the key properties of 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one?
7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one has a molecular weight of 558.65 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-(4-piperidin-4-ylanilino)-3-prop-1-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6H-pyrido[2,3-b]azepin-2-one is sourced from PubChem (CID 123780996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).