N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide

C34H45F2N3O3 — CID 123938974

IUPACN-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCC=CC(F)(F)COCCNC(=O)c1ccc2c(c1C)=CN(CC1CCN(C(=O)C3=CCC(C)C=C3)CC1)C(C)CC=2
InChIInChI=1S/C34H45F2N3O3/c1-5-16-34(35,36)23-42-20-17-37-32(40)30-13-12-28-11-8-25(3)39(22-31(28)26(30)4)21-27-14-18-38(19-15-27)33(41)29-9-6-24(2)7-10-29/h5-6,9-13,16,22,24-25,27H,7-8,14-15,17-21,23H2,1-4H3,(H,37,40)
InChIKeyICHRDGOSTIXKTA-UHFFFAOYSA-N
MW581.75 g/mol
LogP4.33
Rot. Bonds10

About N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide

N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123938974) has the molecular formula C34H45F2N3O3 and a molecular weight of 581.75 g/mol. Its IUPAC name is N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123938974
Molecular FormulaC34H45F2N3O3
Molecular Weight581.75 g/mol
Exact Mass581.34
IUPAC NameN-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCC=CC(F)(F)COCCNC(=O)c1ccc2c(c1C)=CN(CC1CCN(C(=O)C3=CCC(C)C=C3)CC1)C(C)CC=2
InChIInChI=1S/C34H45F2N3O3/c1-5-16-34(35,36)23-42-20-17-37-32(40)30-13-12-28-11-8-25(3)39(22-31(28)26(30)4)21-27-14-18-38(19-15-27)33(41)29-9-6-24(2)7-10-29/h5-6,9-13,16,22,24-25,27H,7-8,14-15,17-21,23H2,1-4H3,(H,37,40)
InChIKeyICHRDGOSTIXKTA-UHFFFAOYSA-N
XLogP4.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.75
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123938974) is N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide is CC=CC(F)(F)COCCNC(=O)c1ccc2c(c1C)=CN(CC1CCN(C(=O)C3=CCC(C)C=C3)CC1)C(C)CC=2.
What is the InChIKey of N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is ICHRDGOSTIXKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F2N3O3/c1-5-16-34(35,36)23-42-20-17-37-32(40)30-13-12-28-11-8-25(3)39(22-31(28)26(30)4)21-27-14-18-38(19-15-27)33(41)29-9-6-24(2)7-10-29/h5-6,9-13,16,22,24-25,27H,7-8,14-15,17-21,23H2,1-4H3,(H,37,40).
What are the key properties of N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide?
N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 581.75 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123938974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).