(3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide

C21H19F2N3O5 — CID 163213915

IUPAC(3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide
SMILESC[C@@H]1CC2(CC2)O[C@H]2Cn3cc(C(=O)Nc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C21H19F2N3O5/c1-10-7-21(4-5-21)31-15-9-25-8-12(17(27)18(28)16(25)20(30)26(10)15)19(29)24-14-3-2-11(22)6-13(14)23/h2-3,6,8,10,15,28H,4-5,7,9H2,1H3,(H,24,29)/t10-,15+/m1/s1
InChIKeyJOYWYTDBUNFEBH-BMIGLBTASA-N
MW431.40 g/mol
LogP2.21
Rot. Bonds2

About (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide

(3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide (PubChem CID 163213915) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide.

Molecular Properties

Compound Name(3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide
PubChem CID163213915
Molecular FormulaC21H19F2N3O5
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Name(3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide
SMILESC[C@@H]1CC2(CC2)O[C@H]2Cn3cc(C(=O)Nc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C21H19F2N3O5/c1-10-7-21(4-5-21)31-15-9-25-8-12(17(27)18(28)16(25)20(30)26(10)15)19(29)24-14-3-2-11(22)6-13(14)23/h2-3,6,8,10,15,28H,4-5,7,9H2,1H3,(H,24,29)/t10-,15+/m1/s1
InChIKeyJOYWYTDBUNFEBH-BMIGLBTASA-N
XLogP2.21
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
N-[1-(2,4-difluorophenyl)cyclopropyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649089
N-[1-(2,4-difluorophenyl)cyclobutyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649087
(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
(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
12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 76735758
(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
(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
(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
(3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 90311813

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide?
The IUPAC name of (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide (CID 163213915) is (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide.
What is the SMILES notation for (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide?
The canonical SMILES for (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide is C[C@@H]1CC2(CC2)O[C@H]2Cn3cc(C(=O)Nc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide?
The InChIKey is JOYWYTDBUNFEBH-BMIGLBTASA-N. The full InChI is InChI=1S/C21H19F2N3O5/c1-10-7-21(4-5-21)31-15-9-25-8-12(17(27)18(28)16(25)20(30)26(10)15)19(29)24-14-3-2-11(22)6-13(14)23/h2-3,6,8,10,15,28H,4-5,7,9H2,1H3,(H,24,29)/t10-,15+/m1/s1.
What are the key properties of (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide?
(3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide has a molecular weight of 431.40 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-N-(2,4-difluorophenyl)-11-hydroxy-7-methyl-9,12-dioxospiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-13-carboxamide is sourced from PubChem (CID 163213915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).