(E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid

C25H31FN2O4 — CID 11190471

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCN2C
InChIInChI=1S/C25H31FN2O4/c1-15(2)24-20(11-10-18(29)13-19(30)14-22(31)32)23(16-6-8-17(26)9-7-16)21-5-4-12-28(3)25(21)27-24/h6-11,15,18-19,29-30H,4-5,12-14H2,1-3H3,(H,31,32)/b11-10+/t18-,19-/m1/s1
InChIKeyBILWCHSCTPBZAT-MMKWGKFASA-N
MW442.53 g/mol
LogP3.99
Rot. Bonds8

About (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 11190471) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID11190471
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCN2C
InChIInChI=1S/C25H31FN2O4/c1-15(2)24-20(11-10-18(29)13-19(30)14-22(31)32)23(16-6-8-17(26)9-7-16)21-5-4-12-28(3)25(21)27-24/h6-11,15,18-19,29-30H,4-5,12-14H2,1-3H3,(H,31,32)/b11-10+/t18-,19-/m1/s1
InChIKeyBILWCHSCTPBZAT-MMKWGKFASA-N
XLogP3.99
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 11190471) is (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCN2C.
What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is BILWCHSCTPBZAT-MMKWGKFASA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-15(2)24-20(11-10-18(29)13-19(30)14-22(31)32)23(16-6-8-17(26)9-7-16)21-5-4-12-28(3)25(21)27-24/h6-11,15,18-19,29-30H,4-5,12-14H2,1-3H3,(H,31,32)/b11-10+/t18-,19-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 442.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-8-methyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 11190471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).