(2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

C23H24F2N4O4 — CID 155231314

IUPAC(2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](CN[C@@H]3CCCC[C@@H]31)C2
InChIInChI=1S/C23H24F2N4O4/c24-13-6-5-12(16(25)7-13)8-27-22(32)15-11-28-10-14-9-26-17-3-1-2-4-18(17)29(14)23(33)19(28)21(31)20(15)30/h5-7,11,14,17-18,26,31H,1-4,8-10H2,(H,27,32)/t14-,17-,18+/m1/s1
InChIKeyMEPFCANNQOIYDB-OLMNPRSZSA-N
MW458.47 g/mol
LogP1.50
Rot. Bonds3

About (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

(2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (PubChem CID 155231314) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.

Molecular Properties

Compound Name(2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
PubChem CID155231314
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name(2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](CN[C@@H]3CCCC[C@@H]31)C2
InChIInChI=1S/C23H24F2N4O4/c24-13-6-5-12(16(25)7-13)8-27-22(32)15-11-28-10-14-9-26-17-3-1-2-4-18(17)29(14)23(33)19(28)21(31)20(15)30/h5-7,11,14,17-18,26,31H,1-4,8-10H2,(H,27,32)/t14-,17-,18+/m1/s1
InChIKeyMEPFCANNQOIYDB-OLMNPRSZSA-N
XLogP1.50
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide with MolForge

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Related Compounds

(6R)-6-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-thia-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 155306473
(10S,16S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 90287506
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406
(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide
CID 155306477
(2S,10S)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-9-(2-methylpropyl)-15,18-dioxo-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 134378972
(1S,13S,14R,15S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14,15-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130206899
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319
(3R,5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5,6-diphenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713683
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574

Frequently Asked Questions

What is the IUPAC name of (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The IUPAC name of (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (CID 155231314) is (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.
What is the SMILES notation for (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The canonical SMILES for (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](CN[C@@H]3CCCC[C@@H]31)C2.
What is the InChIKey of (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The InChIKey is MEPFCANNQOIYDB-OLMNPRSZSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c24-13-6-5-12(16(25)7-13)8-27-22(32)15-11-28-10-14-9-26-17-3-1-2-4-18(17)29(14)23(33)19(28)21(31)20(15)30/h5-7,11,14,17-18,26,31H,1-4,8-10H2,(H,27,32)/t14-,17-,18+/m1/s1.
What are the key properties of (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
(2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is sourced from PubChem (CID 155231314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).