(3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

C29H31FN4O5 — CID 91051801

IUPAC(3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1nc(C(N)=O)ncc1-2
InChIInChI=1S/C29H31FN4O5/c1-15(2)26-21(11-10-18(35)12-19(36)13-24(37)38)25(16-6-8-17(30)9-7-16)20-4-3-5-23-22(27(20)34-26)14-32-29(33-23)28(31)39/h6-11,14-15,18-19,35-36H,3-5,12-13H2,1-2H3,(H2,31,39)(H,37,38)/t18-,19-/m1/s1
InChIKeyKZDFLHFFNHTTHD-RTBURBONSA-N
MW534.59 g/mol
LogP3.66
Rot. Bonds9

About (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 91051801) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID91051801
Molecular FormulaC29H31FN4O5
Molecular Weight534.59 g/mol
Exact Mass534.23
IUPAC Name(3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1nc(C(N)=O)ncc1-2
InChIInChI=1S/C29H31FN4O5/c1-15(2)26-21(11-10-18(35)12-19(36)13-24(37)38)25(16-6-8-17(30)9-7-16)20-4-3-5-23-22(27(20)34-26)14-32-29(33-23)28(31)39/h6-11,14-15,18-19,35-36H,3-5,12-13H2,1-2H3,(H2,31,39)(H,37,38)/t18-,19-/m1/s1
InChIKeyKZDFLHFFNHTTHD-RTBURBONSA-N
XLogP3.66
TPSA159.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 91051801) is (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1nc(C(N)=O)ncc1-2.
What is the InChIKey of (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is KZDFLHFFNHTTHD-RTBURBONSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-15(2)26-21(11-10-18(35)12-19(36)13-24(37)38)25(16-6-8-17(30)9-7-16)20-4-3-5-23-22(27(20)34-26)14-32-29(33-23)28(31)39/h6-11,14-15,18-19,35-36H,3-5,12-13H2,1-2H3,(H2,31,39)(H,37,38)/t18-,19-/m1/s1.
What are the key properties of (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 534.59 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 91051801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).