(2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide

C22H19F2N3O6 — CID 138501359

IUPAC(2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](C2)O[C@@H]2COCC23C[C@@H]13
InChIInChI=1S/C22H19F2N3O6/c23-11-2-1-10(13(24)3-11)5-25-20(30)12-6-26-7-16-27(21(31)17(26)19(29)18(12)28)14-4-22(14)9-32-8-15(22)33-16/h1-3,6,14-16,29H,4-5,7-9H2,(H,25,30)/t14-,15-,16-,22?/m1/s1
InChIKeyYVUIFKIQYZFRSV-SDSBVGIUSA-N
MW459.41 g/mol
LogP0.73
Rot. Bonds3

About (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide

(2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide (PubChem CID 138501359) has the molecular formula C22H19F2N3O6 and a molecular weight of 459.41 g/mol. Its IUPAC name is (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide.

Molecular Properties

Compound Name(2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide
PubChem CID138501359
Molecular FormulaC22H19F2N3O6
Molecular Weight459.41 g/mol
Exact Mass459.12
IUPAC Name(2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](C2)O[C@@H]2COCC23C[C@@H]13
InChIInChI=1S/C22H19F2N3O6/c23-11-2-1-10(13(24)3-11)5-25-20(30)12-6-26-7-16-27(21(31)17(26)19(29)18(12)28)14-4-22(14)9-32-8-15(22)33-16/h1-3,6,14-16,29H,4-5,7-9H2,(H,25,30)/t14-,15-,16-,22?/m1/s1
InChIKeyYVUIFKIQYZFRSV-SDSBVGIUSA-N
XLogP0.73
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide with MolForge

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Related Compounds

(5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713672
(1R,11R,16R)-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-diene-5-carboxamide
CID 138501552
(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
(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
(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,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(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
(1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130392525
(3R,6S)-6-benzyl-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 54713656
(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
CID 130392515
(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
(6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylsulfonylethyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 138708537

Frequently Asked Questions

What is the IUPAC name of (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide?
The IUPAC name of (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide (CID 138501359) is (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide.
What is the SMILES notation for (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide?
The canonical SMILES for (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](C2)O[C@@H]2COCC23C[C@@H]13.
What is the InChIKey of (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide?
The InChIKey is YVUIFKIQYZFRSV-SDSBVGIUSA-N. The full InChI is InChI=1S/C22H19F2N3O6/c23-11-2-1-10(13(24)3-11)5-25-20(30)12-6-26-7-16-27(21(31)17(26)19(29)18(12)28)14-4-22(14)9-32-8-15(22)33-16/h1-3,6,14-16,29H,4-5,7-9H2,(H,25,30)/t14-,15-,16-,22?/m1/s1.
What are the key properties of (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide?
(2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide has a molecular weight of 459.41 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide is sourced from PubChem (CID 138501359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).