N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

C49H67F2N5O7 — CID 123997138

IUPACN-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)C46CC7CC(F)(CC(F)(C7)C4)C6)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C49H67F2N5O7/c50-47-27-37-26-46(31-47,32-48(51,28-37)33-47)45(60)55-21-24-63-49(34-55)14-18-54(19-15-49)29-36-6-4-5-35(25-36)12-22-61-23-13-42(59)56(39-7-2-1-3-8-39)20-17-52-16-11-38-9-10-40(57)43-44(38)62-30-41(58)53-43/h4-6,9-10,25,37,39,52,57H,1-3,7-8,11-24,26-34H2,(H,53,58)
InChIKeyJKZLKQWIXLQEFN-UHFFFAOYSA-N
MW876.10 g/mol
LogP6.26
Rot. Bonds16

About N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 123997138) has the molecular formula C49H67F2N5O7 and a molecular weight of 876.10 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID123997138
Molecular FormulaC49H67F2N5O7
Molecular Weight876.10 g/mol
Exact Mass875.50
IUPAC NameN-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)C46CC7CC(F)(CC(F)(C7)C4)C6)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C49H67F2N5O7/c50-47-27-37-26-46(31-47,32-48(51,28-37)33-47)45(60)55-21-24-63-49(34-55)14-18-54(19-15-49)29-36-6-4-5-35(25-36)12-22-61-23-13-42(59)56(39-7-2-1-3-8-39)20-17-52-16-11-38-9-10-40(57)43-44(38)62-30-41(58)53-43/h4-6,9-10,25,37,39,52,57H,1-3,7-8,11-24,26-34H2,(H,53,58)
InChIKeyJKZLKQWIXLQEFN-UHFFFAOYSA-N
XLogP6.26
TPSA132.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.10
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-N-(2-((2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethyl)amino)ethyl)-3-(phenethylamino)-propanamide
CID 24960729
N-cyclohexyl-N-(2-((2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethyl)amino)ethyl)-3-methoxypropanamide
CID 118692868
N-cycloheptyl-3-[2-(4-fluoro-3-methylphenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24957406
N-cycloheptyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24957780
N-cycloheptyl-3-[2-(3,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24957781
N-cycloheptyl-3-[2-(3,4-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24957783
N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24958159
N-cyclohexyl-3-[2-(3-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24958532
N-cyclohexyl-3-[2-(4-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24958533
N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24958534
N-cyclohexyl-3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24961455
N-cyclohexyl-3-[2-(3,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24961457

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 123997138) is N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)C46CC7CC(F)(CC(F)(C7)C4)C6)CCO5)c3)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is JKZLKQWIXLQEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67F2N5O7/c50-47-27-37-26-46(31-47,32-48(51,28-37)33-47)45(60)55-21-24-63-49(34-55)14-18-54(19-15-49)29-36-6-4-5-35(25-36)12-22-61-23-13-42(59)56(39-7-2-1-3-8-39)20-17-52-16-11-38-9-10-40(57)43-44(38)62-30-41(58)53-43/h4-6,9-10,25,37,39,52,57H,1-3,7-8,11-24,26-34H2,(H,53,58).
What are the key properties of N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 876.10 g/mol, XLogP of 6.26, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-[3-[[4-(3,5-difluoroadamantane-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 123997138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).