(12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid

C27H32FN5O6 — CID 155425482

IUPAC(12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid
SMILESC[C@@H]1COc2cn3ncc(C(=O)O)c3nc2N1Cc1cc(F)ccc1OC1CC(C)(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H32FN5O6/c1-15-14-37-21-13-33-22(19(11-29-33)24(34)35)30-23(21)32(15)12-16-8-17(28)6-7-20(16)38-18-9-27(5,10-18)31-25(36)39-26(2,3)4/h6-8,11,13,15,18H,9-10,12,14H2,1-5H3,(H,31,36)(H,34,35)/t15-,18?,27?/m1/s1
InChIKeyFXTNERLMXRGQHY-KIDXYAMISA-N
MW541.58 g/mol
LogP4.18
Rot. Bonds6

About (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid

(12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid (PubChem CID 155425482) has the molecular formula C27H32FN5O6 and a molecular weight of 541.58 g/mol. Its IUPAC name is (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name(12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid
PubChem CID155425482
Molecular FormulaC27H32FN5O6
Molecular Weight541.58 g/mol
Exact Mass541.23
IUPAC Name(12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid
SMILESC[C@@H]1COc2cn3ncc(C(=O)O)c3nc2N1Cc1cc(F)ccc1OC1CC(C)(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H32FN5O6/c1-15-14-37-21-13-33-22(19(11-29-33)24(34)35)30-23(21)32(15)12-16-8-17(28)6-7-20(16)38-18-9-27(5,10-18)31-25(36)39-26(2,3)4/h6-8,11,13,15,18H,9-10,12,14H2,1-5H3,(H,31,36)(H,34,35)/t15-,18?,27?/m1/s1
InChIKeyFXTNERLMXRGQHY-KIDXYAMISA-N
XLogP4.18
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid?
The IUPAC name of (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid (CID 155425482) is (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid.
What is the SMILES notation for (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid?
The canonical SMILES for (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid is C[C@@H]1COc2cn3ncc(C(=O)O)c3nc2N1Cc1cc(F)ccc1OC1CC(C)(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid?
The InChIKey is FXTNERLMXRGQHY-KIDXYAMISA-N. The full InChI is InChI=1S/C27H32FN5O6/c1-15-14-37-21-13-33-22(19(11-29-33)24(34)35)30-23(21)32(15)12-16-8-17(28)6-7-20(16)38-18-9-27(5,10-18)31-25(36)39-26(2,3)4/h6-8,11,13,15,18H,9-10,12,14H2,1-5H3,(H,31,36)(H,34,35)/t15-,18?,27?/m1/s1.
What are the key properties of (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid?
(12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid has a molecular weight of 541.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-13-[[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyphenyl]methyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylic acid is sourced from PubChem (CID 155425482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).