ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C45H51FN6O4 — CID 142511688

IUPACethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCC.Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C=O)cc2)c1.Cc1cnc2c(c1)N(C)CCC1=C2CC(C(=O)Nc2c(C)cccc2F)=C1
InChIInChI=1S/C22H22FN3O.C21H23N3O3.C2H6/c1-13-9-19-21(24-12-13)17-11-16(10-15(17)7-8-26(19)3)22(27)25-20-14(2)5-4-6-18(20)23;1-15-10-18(20(26)23-17-4-2-16(12-25)3-5-17)19(22-11-15)24-13-21(14-24)6-8-27-9-7-21;1-2/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,25,27);2-5,10-12H,6-9,13-14H2,1H3,(H,23,26);1-2H3
InChIKeyOIFDKVYMTYEZBO-UHFFFAOYSA-N
MW758.94 g/mol
LogP8.50
Rot. Bonds6

About ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 142511688) has the molecular formula C45H51FN6O4 and a molecular weight of 758.94 g/mol. Its IUPAC name is ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Nameethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
PubChem CID142511688
Molecular FormulaC45H51FN6O4
Molecular Weight758.94 g/mol
Exact Mass758.40
IUPAC Nameethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCC.Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C=O)cc2)c1.Cc1cnc2c(c1)N(C)CCC1=C2CC(C(=O)Nc2c(C)cccc2F)=C1
InChIInChI=1S/C22H22FN3O.C21H23N3O3.C2H6/c1-13-9-19-21(24-12-13)17-11-16(10-15(17)7-8-26(19)3)22(27)25-20-14(2)5-4-6-18(20)23;1-15-10-18(20(26)23-17-4-2-16(12-25)3-5-17)19(22-11-15)24-13-21(14-24)6-8-27-9-7-21;1-2/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,25,27);2-5,10-12H,6-9,13-14H2,1H3,(H,23,26);1-2H3
InChIKeyOIFDKVYMTYEZBO-UHFFFAOYSA-N
XLogP8.50
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.94
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The IUPAC name of ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 142511688) is ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is CC.Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C=O)cc2)c1.Cc1cnc2c(c1)N(C)CCC1=C2CC(C(=O)Nc2c(C)cccc2F)=C1.
What is the InChIKey of ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The InChIKey is OIFDKVYMTYEZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O.C21H23N3O3.C2H6/c1-13-9-19-21(24-12-13)17-11-16(10-15(17)7-8-26(19)3)22(27)25-20-14(2)5-4-6-18(20)23;1-15-10-18(20(26)23-17-4-2-16(12-25)3-5-17)19(22-11-15)24-13-21(14-24)6-8-27-9-7-21;1-2/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,25,27);2-5,10-12H,6-9,13-14H2,1H3,(H,23,26);1-2H3.
What are the key properties of ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 758.94 g/mol, XLogP of 8.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-fluoro-6-methylphenyl)-9,12-dimethyl-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide;N-(4-formylphenyl)-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142511688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).