(1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen

C26H38FN3O4 — CID 166107827

IUPAC(1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen
SMILESCCNC(=O)N1CCC[C@]23COC(F)C(=O)N2C(OC2CCC(c4ccccc4)CC2)[C@@H](C)[C@H]13.[H][H]
InChIInChI=1S/C26H36FN3O4.H2/c1-3-28-25(32)29-15-7-14-26-16-33-22(27)23(31)30(26)24(17(2)21(26)29)34-20-12-10-19(11-13-20)18-8-5-4-6-9-18;/h4-6,8-9,17,19-22,24H,3,7,10-16H2,1-2H3,(H,28,32);1H/t17-,19?,20?,21-,22?,24?,26+;/m0./s1
InChIKeyHAYVXAKZZIFHFQ-GDZZHYRJSA-N
MW475.61 g/mol
LogP4.04
Rot. Bonds4

About (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen

(1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen (PubChem CID 166107827) has the molecular formula C26H38FN3O4 and a molecular weight of 475.61 g/mol. Its IUPAC name is (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen
PubChem CID166107827
Molecular FormulaC26H38FN3O4
Molecular Weight475.61 g/mol
Exact Mass475.28
IUPAC Name(1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen
SMILESCCNC(=O)N1CCC[C@]23COC(F)C(=O)N2C(OC2CCC(c4ccccc4)CC2)[C@@H](C)[C@H]13.[H][H]
InChIInChI=1S/C26H36FN3O4.H2/c1-3-28-25(32)29-15-7-14-26-16-33-22(27)23(31)30(26)24(17(2)21(26)29)34-20-12-10-19(11-13-20)18-8-5-4-6-9-18;/h4-6,8-9,17,19-22,24H,3,7,10-16H2,1-2H3,(H,28,32);1H/t17-,19?,20?,21-,22?,24?,26+;/m0./s1
InChIKeyHAYVXAKZZIFHFQ-GDZZHYRJSA-N
XLogP4.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen with MolForge

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Related Compounds

(1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide
CID 166107812
(3R,6R,7S)-N-ethyl-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107524
(5S,10S)-N-ethyl-2-oxo-10-[(2S)-1-(4-phenylcyclohexyl)oxybutan-2-yl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxamide;molecular hydrogen
CID 166107693
N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107406
N-ethyl-2,2-dioxo-7-[(4-phenylcyclohexyl)oxymethyl]-2λ6-thia-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107465
(1S,5R)-N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107713
(1R,6S)-N-ethyl-8,8-dioxo-1-[(4-phenylcyclohexyl)oxymethyl]-11-oxa-8λ6-thia-2,7-diazaspiro[5.6]dodecane-2-carboxamide
CID 170774843
ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107747
(2S,4S)-N-ethyl-2-methyl-4-phenylpyrrolidine-1-carboxamide
CID 101423033
(1S,6R)-N-ethyl-10-oxo-1-[2-(4-phenylcyclohexyl)ethyl]-2-azaspiro[5.5]undecane-2-carboxamide
CID 166107773
2-[1-(ethylcarbamoyl)piperidin-3-yl]ethyl carbamate;(4-methoxycyclohexyl)benzene
CID 166107611
(2R,3S)-3-amino-N-ethyl-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990421

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen?
The IUPAC name of (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen (CID 166107827) is (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen.
What is the SMILES notation for (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen?
The canonical SMILES for (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen is CCNC(=O)N1CCC[C@]23COC(F)C(=O)N2C(OC2CCC(c4ccccc4)CC2)[C@@H](C)[C@H]13.[H][H].
What is the InChIKey of (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen?
The InChIKey is HAYVXAKZZIFHFQ-GDZZHYRJSA-N. The full InChI is InChI=1S/C26H36FN3O4.H2/c1-3-28-25(32)29-15-7-14-26-16-33-22(27)23(31)30(26)24(17(2)21(26)29)34-20-12-10-19(11-13-20)18-8-5-4-6-9-18;/h4-6,8-9,17,19-22,24H,3,7,10-16H2,1-2H3,(H,28,32);1H/t17-,19?,20?,21-,22?,24?,26+;/m0./s1.
What are the key properties of (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen?
(1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen has a molecular weight of 475.61 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S)-N-ethyl-4-fluoro-8-methyl-5-oxo-7-(4-phenylcyclohexyl)oxy-3-oxa-6,10-diazatricyclo[7.4.0.01,6]tridecane-10-carboxamide;molecular hydrogen is sourced from PubChem (CID 166107827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).