6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide

C38H43FN4O5 — CID 123764695

IUPAC6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)-c1cc(cc(C(=O)NC(C)C)c1)NC(=O)CCCCCCCCCCC(=O)N3
InChIInChI=1S/C38H43FN4O5/c1-23(2)41-37(46)26-18-25-19-28(20-26)42-33(44)12-10-8-6-4-5-7-9-11-13-34(45)43-31-22-32-30(21-29(25)31)35(38(47)40-3)36(48-32)24-14-16-27(39)17-15-24/h14-23H,4-13H2,1-3H3,(H,40,47)(H,41,46)(H,42,44)(H,43,45)
InChIKeySLMKGRLPDMYHFF-UHFFFAOYSA-N
MW654.78 g/mol
LogP8.20
Rot. Bonds4

About 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide

6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide (PubChem CID 123764695) has the molecular formula C38H43FN4O5 and a molecular weight of 654.78 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide
PubChem CID123764695
Molecular FormulaC38H43FN4O5
Molecular Weight654.78 g/mol
Exact Mass654.32
IUPAC Name6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)-c1cc(cc(C(=O)NC(C)C)c1)NC(=O)CCCCCCCCCCC(=O)N3
InChIInChI=1S/C38H43FN4O5/c1-23(2)41-37(46)26-18-25-19-28(20-26)42-33(44)12-10-8-6-4-5-7-9-11-13-34(45)43-31-22-32-30(21-29(25)31)35(38(47)40-3)36(48-32)24-14-16-27(39)17-15-24/h14-23H,4-13H2,1-3H3,(H,40,47)(H,41,46)(H,42,44)(H,43,45)
InChIKeySLMKGRLPDMYHFF-UHFFFAOYSA-N
XLogP8.20
TPSA129.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide with MolForge

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Related Compounds

19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide
CID 118548871
2-(4-fluorophenyl)-N,5-dimethyl-7,8-dihydrofuro[3,2-g]quinoline-3-carboxamide
CID 121481081
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-(4-fluorophenyl)-5-[3-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275153
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944
2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
2-(4-fluorophenyl)-5-methoxy-N-methyl-6-pyrrolidin-1-yl-1-benzofuran-3-carboxamide
CID 10474183
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide?
The IUPAC name of 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide (CID 123764695) is 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)-c1cc(cc(C(=O)NC(C)C)c1)NC(=O)CCCCCCCCCCC(=O)N3.
What is the InChIKey of 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide?
The InChIKey is SLMKGRLPDMYHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN4O5/c1-23(2)41-37(46)26-18-25-19-28(20-26)42-33(44)12-10-8-6-4-5-7-9-11-13-34(45)43-31-22-32-30(21-29(25)31)35(38(47)40-3)36(48-32)24-14-16-27(39)17-15-24/h14-23H,4-13H2,1-3H3,(H,40,47)(H,41,46)(H,42,44)(H,43,45).
What are the key properties of 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide?
6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide has a molecular weight of 654.78 g/mol, XLogP of 8.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide is sourced from PubChem (CID 123764695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).