(8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid

C29H24F4N4O10 — CID 11399646

IUPAC(8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid
SMILESCOc1cc2cc(c1)[C@@H](C(=O)O)NC(=O)[C@@H](Cc1ccc(F)c([N+](=O)[O-])c1)NC(=O)[C@H](NC(=O)C(F)(F)F)c1ccc(OC)c(c1)O2
InChIInChI=1S/C29H24F4N4O10/c1-45-16-9-15-10-17(12-16)47-22-11-14(4-6-21(22)46-2)23(36-28(42)29(31,32)33)26(39)34-19(25(38)35-24(15)27(40)41)7-13-3-5-18(30)20(8-13)37(43)44/h3-6,8-12,19,23-24H,7H2,1-2H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,23-,24+/m1/s1
InChIKeyKAZIGZFIVSEKRL-FOVJLYNBSA-N
MW664.52 g/mol
LogP3.25
Rot. Bonds7

About (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid

(8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 11399646) has the molecular formula C29H24F4N4O10 and a molecular weight of 664.52 g/mol. Its IUPAC name is (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid
PubChem CID11399646
Molecular FormulaC29H24F4N4O10
Molecular Weight664.52 g/mol
Exact Mass664.14
IUPAC Name(8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid
SMILESCOc1cc2cc(c1)[C@@H](C(=O)O)NC(=O)[C@@H](Cc1ccc(F)c([N+](=O)[O-])c1)NC(=O)[C@H](NC(=O)C(F)(F)F)c1ccc(OC)c(c1)O2
InChIInChI=1S/C29H24F4N4O10/c1-45-16-9-15-10-17(12-16)47-22-11-14(4-6-21(22)46-2)23(36-28(42)29(31,32)33)26(39)34-19(25(38)35-24(15)27(40)41)7-13-3-5-18(30)20(8-13)37(43)44/h3-6,8-12,19,23-24H,7H2,1-2H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,23-,24+/m1/s1
InChIKeyKAZIGZFIVSEKRL-FOVJLYNBSA-N
XLogP3.25
TPSA195.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.52
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid?
The IUPAC name of (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid (CID 11399646) is (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid.
What is the SMILES notation for (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid?
The canonical SMILES for (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid is COc1cc2cc(c1)[C@@H](C(=O)O)NC(=O)[C@@H](Cc1ccc(F)c([N+](=O)[O-])c1)NC(=O)[C@H](NC(=O)C(F)(F)F)c1ccc(OC)c(c1)O2.
What is the InChIKey of (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid?
The InChIKey is KAZIGZFIVSEKRL-FOVJLYNBSA-N. The full InChI is InChI=1S/C29H24F4N4O10/c1-45-16-9-15-10-17(12-16)47-22-11-14(4-6-21(22)46-2)23(36-28(42)29(31,32)33)26(39)34-19(25(38)35-24(15)27(40)41)7-13-3-5-18(30)20(8-13)37(43)44/h3-6,8-12,19,23-24H,7H2,1-2H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,23-,24+/m1/s1.
What are the key properties of (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid?
(8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 664.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,14R)-11-[(4-fluoro-3-nitrophenyl)methyl]-5,18-dimethoxy-10,13-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 11399646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).