7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine

C41H59F2N5 — CID 167066127

IUPAC7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine
SMILESC=C(N)CCC1=CN2C=C(N(CC)C(=C)C3=CCCCN3C(C)C(/C=C\C)=C/C(C)=C/CC)C(N3CCC(F)(F)CC3)=CC2=CCC1C
InChIInChI=1S/C41H59F2N5/c1-9-14-30(4)26-35(15-10-2)33(7)48-23-13-12-16-38(48)34(8)47(11-3)40-29-46-28-36(19-18-32(6)44)31(5)17-20-37(46)27-39(40)45-24-21-41(42,43)22-25-45/h10,14-16,20,26-29,31,33H,6,8-9,11-13,17-19,21-25,44H2,1-5,7H3/b15-10-,30-14+,35-26+
InChIKeySLFLDFCMUVLJMJ-QLBXZFAESA-N
MW659.95 g/mol
LogP9.88
Rot. Bonds13

About 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine

7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine (PubChem CID 167066127) has the molecular formula C41H59F2N5 and a molecular weight of 659.95 g/mol. Its IUPAC name is 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine.

Molecular Properties

Compound Name7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine
PubChem CID167066127
Molecular FormulaC41H59F2N5
Molecular Weight659.95 g/mol
Exact Mass659.47
IUPAC Name7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine
SMILESC=C(N)CCC1=CN2C=C(N(CC)C(=C)C3=CCCCN3C(C)C(/C=C\C)=C/C(C)=C/CC)C(N3CCC(F)(F)CC3)=CC2=CCC1C
InChIInChI=1S/C41H59F2N5/c1-9-14-30(4)26-35(15-10-2)33(7)48-23-13-12-16-38(48)34(8)47(11-3)40-29-46-28-36(19-18-32(6)44)31(5)17-20-37(46)27-39(40)45-24-21-41(42,43)22-25-45/h10,14-16,20,26-29,31,33H,6,8-9,11-13,17-19,21-25,44H2,1-5,7H3/b15-10-,30-14+,35-26+
InChIKeySLFLDFCMUVLJMJ-QLBXZFAESA-N
XLogP9.88
TPSA38.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.95
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine?
The IUPAC name of 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine (CID 167066127) is 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine.
What is the SMILES notation for 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine?
The canonical SMILES for 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine is C=C(N)CCC1=CN2C=C(N(CC)C(=C)C3=CCCCN3C(C)C(/C=C\C)=C/C(C)=C/CC)C(N3CCC(F)(F)CC3)=CC2=CCC1C.
What is the InChIKey of 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine?
The InChIKey is SLFLDFCMUVLJMJ-QLBXZFAESA-N. The full InChI is InChI=1S/C41H59F2N5/c1-9-14-30(4)26-35(15-10-2)33(7)48-23-13-12-16-38(48)34(8)47(11-3)40-29-46-28-36(19-18-32(6)44)31(5)17-20-37(46)27-39(40)45-24-21-41(42,43)22-25-45/h10,14-16,20,26-29,31,33H,6,8-9,11-13,17-19,21-25,44H2,1-5,7H3/b15-10-,30-14+,35-26+.
What are the key properties of 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine?
7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine has a molecular weight of 659.95 g/mol, XLogP of 9.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminobut-3-enyl)-2-(4,4-difluoropiperidin-1-yl)-N-ethyl-8-methyl-N-[1-[1-[(3E,5E)-5-methyl-3-[(Z)-prop-1-enyl]octa-3,5-dien-2-yl]-3,4-dihydro-2H-pyridin-6-yl]ethenyl]-8,9-dihydropyrido[1,2-a]azepin-3-amine is sourced from PubChem (CID 167066127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).