N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide

C31H35F2N5O3 — CID 143612801

IUPACN-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide
SMILESNC(=O)CN(CCc1ccccn1)C(=O)C1CC(=O)N(CCc2ccc(F)cc2)CCN1CCc1ccc(F)cc1
InChIInChI=1S/C31H35F2N5O3/c32-25-8-4-23(5-9-25)12-16-36-19-20-37(17-13-24-6-10-26(33)11-7-24)30(40)21-28(36)31(41)38(22-29(34)39)18-14-27-3-1-2-15-35-27/h1-11,15,28H,12-14,16-22H2,(H2,34,39)
InChIKeyUWKIVYRPAGKSCO-UHFFFAOYSA-N
MW563.65 g/mol
LogP2.60
Rot. Bonds12

About N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide

N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide (PubChem CID 143612801) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide
PubChem CID143612801
Molecular FormulaC31H35F2N5O3
Molecular Weight563.65 g/mol
Exact Mass563.27
IUPAC NameN-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide
SMILESNC(=O)CN(CCc1ccccn1)C(=O)C1CC(=O)N(CCc2ccc(F)cc2)CCN1CCc1ccc(F)cc1
InChIInChI=1S/C31H35F2N5O3/c32-25-8-4-23(5-9-25)12-16-36-19-20-37(17-13-24-6-10-26(33)11-7-24)30(40)21-28(36)31(41)38(22-29(34)39)18-14-27-3-1-2-15-35-27/h1-11,15,28H,12-14,16-22H2,(H2,34,39)
InChIKeyUWKIVYRPAGKSCO-UHFFFAOYSA-N
XLogP2.60
TPSA99.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7337056
1-(4-fluorophenyl)-5-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 52992577
1,4-bis[2-(4-fluorophenyl)ethyl]-N-(2-hydrazinyl-2-oxoethyl)-N-[2-(4-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide
CID 149150527
3-amino-N-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119875092
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-pyridin-2-ylsulfanylacetamide
CID 42519689
N-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)morpholine-2-carboxamide
CID 119875113
N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(2-pyridin-2-ylethyl)acetamide
CID 119875097
2-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
CID 74251298
N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 68753585
4-fluoro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084436
2-[(2-amino-2-oxoethyl)-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]acetic acid
CID 107437801
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[methyl(2-pyridin-2-ylethyl)amino]acetamide
CID 112799744

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide (CID 143612801) is N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide is NC(=O)CN(CCc1ccccn1)C(=O)C1CC(=O)N(CCc2ccc(F)cc2)CCN1CCc1ccc(F)cc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide?
The InChIKey is UWKIVYRPAGKSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c32-25-8-4-23(5-9-25)12-16-36-19-20-37(17-13-24-6-10-26(33)11-7-24)30(40)21-28(36)31(41)38(22-29(34)39)18-14-27-3-1-2-15-35-27/h1-11,15,28H,12-14,16-22H2,(H2,34,39).
What are the key properties of N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide?
N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 2.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1,4-bis[2-(4-fluorophenyl)ethyl]-7-oxo-N-(2-pyridin-2-ylethyl)-1,4-diazepane-5-carboxamide is sourced from PubChem (CID 143612801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).