(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide

C22H21F2N3O4 — CID 90479935

IUPAC(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@@H]3CCC[C@@]1(C3)C2
InChIInChI=1S/C22H21F2N3O4/c23-14-4-3-13(16(24)6-14)8-25-20(30)15-10-26-11-22-5-1-2-12(7-22)9-27(22)21(31)17(26)19(29)18(15)28/h3-4,6,10,12,29H,1-2,5,7-9,11H2,(H,25,30)/t12-,22-/m1/s1
InChIKeyLCXSEVOZVSNHGL-VERVWZFWSA-N
MW429.42 g/mol
LogP2.16
Rot. Bonds3

About (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide

(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide (PubChem CID 90479935) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide
PubChem CID90479935
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Name(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@@H]3CCC[C@@]1(C3)C2
InChIInChI=1S/C22H21F2N3O4/c23-14-4-3-13(16(24)6-14)8-25-20(30)15-10-26-11-22-5-1-2-12(7-22)9-27(22)21(31)17(26)19(29)18(15)28/h3-4,6,10,12,29H,1-2,5,7-9,11H2,(H,25,30)/t12-,22-/m1/s1
InChIKeyLCXSEVOZVSNHGL-VERVWZFWSA-N
XLogP2.16
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxamide
CID 90479973
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-7-carboxamide
CID 122660389
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 126542512
(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
(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
(6R)-4-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713640
(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
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-5-methyl-8,11-dioxo-4-propan-2-yl-3-propyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 134378954
(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
(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
(7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-3,7-dimethyl-4-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 143321396

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide?
The IUPAC name of (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide (CID 90479935) is (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide.
What is the SMILES notation for (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide?
The canonical SMILES for (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@@H]3CCC[C@@]1(C3)C2.
What is the InChIKey of (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide?
The InChIKey is LCXSEVOZVSNHGL-VERVWZFWSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c23-14-4-3-13(16(24)6-14)8-25-20(30)15-10-26-11-22-5-1-2-12(7-22)9-27(22)21(31)17(26)19(29)18(15)28/h3-4,6,10,12,29H,1-2,5,7-9,11H2,(H,25,30)/t12-,22-/m1/s1.
What are the key properties of (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide?
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide has a molecular weight of 429.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide is sourced from PubChem (CID 90479935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).