1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen

C26H49F3N4O — CID 143997836

IUPAC1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen
SMILESC.CC1CC(C(C)(F)F)=CCC(C)(C)C1NC(=O)NCCCc1ccc2c(n1)NCCC2.CF.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H36F2N4O.CH3F.CH4.3H2/c1-16-15-18(24(4,25)26)11-12-23(2,3)20(16)30-22(31)28-14-6-8-19-10-9-17-7-5-13-27-21(17)29-19;1-2;;;;/h9-11,16,20H,5-8,12-15H2,1-4H3,(H,27,29)(H2,28,30,31);1H3;1H4;3*1H
InChIKeyLMCKLIIFNVMRPA-UHFFFAOYSA-N
MW490.70 g/mol
LogP7.04
Rot. Bonds6

About 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen

1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen (PubChem CID 143997836) has the molecular formula C26H49F3N4O and a molecular weight of 490.70 g/mol. Its IUPAC name is 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen.

Molecular Properties

Compound Name1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen
PubChem CID143997836
Molecular FormulaC26H49F3N4O
Molecular Weight490.70 g/mol
Exact Mass490.39
IUPAC Name1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen
SMILESC.CC1CC(C(C)(F)F)=CCC(C)(C)C1NC(=O)NCCCc1ccc2c(n1)NCCC2.CF.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H36F2N4O.CH3F.CH4.3H2/c1-16-15-18(24(4,25)26)11-12-23(2,3)20(16)30-22(31)28-14-6-8-19-10-9-17-7-5-13-27-21(17)29-19;1-2;;;;/h9-11,16,20H,5-8,12-15H2,1-4H3,(H,27,29)(H2,28,30,31);1H3;1H4;3*1H
InChIKeyLMCKLIIFNVMRPA-UHFFFAOYSA-N
XLogP7.04
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen
CID 160963957
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46207749
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210
5-amino-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]spiro[2.3]hexane-2-carboxamide
CID 166295535
1-(cyclopropylmethyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590224
fluoro 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoate
CID 142419000
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
(2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
CID 142419026
1-(4-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887059
tert-butyl 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidine-1-carboxylate
CID 135312286
tert-butyl N-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]carbamate
CID 46941832
2-[3-hydroxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]azetidin-3-yl]acetic acid
CID 135317929

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen?
The IUPAC name of 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen (CID 143997836) is 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen.
What is the SMILES notation for 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen?
The canonical SMILES for 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen is C.CC1CC(C(C)(F)F)=CCC(C)(C)C1NC(=O)NCCCc1ccc2c(n1)NCCC2.CF.[H][H].[H][H].[H][H].
What is the InChIKey of 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen?
The InChIKey is LMCKLIIFNVMRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N4O.CH3F.CH4.3H2/c1-16-15-18(24(4,25)26)11-12-23(2,3)20(16)30-22(31)28-14-6-8-19-10-9-17-7-5-13-27-21(17)29-19;1-2;;;;/h9-11,16,20H,5-8,12-15H2,1-4H3,(H,27,29)(H2,28,30,31);1H3;1H4;3*1H.
What are the key properties of 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen?
1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen has a molecular weight of 490.70 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-difluoroethyl)-2,2,7-trimethylcyclohept-4-en-1-yl]-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]urea;fluoromethane;methane;molecular hydrogen is sourced from PubChem (CID 143997836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).