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

C30H32FN3O5 — CID 58992801

IUPAC(E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(C(N)=O)ncc1-2
InChIInChI=1S/C30H32FN3O5/c1-16(2)28-23(11-10-20(35)13-21(36)14-26(37)38)27(17-6-8-19(31)9-7-17)22-5-3-4-18-12-25(30(32)39)33-15-24(18)29(22)34-28/h6-12,15-16,20-21,35-36H,3-5,13-14H2,1-2H3,(H2,32,39)(H,37,38)/b11-10+/t20-,21-/m1/s1
InChIKeyYCPOYXMNBQFZMZ-VRDGUJSXSA-N
MW533.60 g/mol
LogP4.26
Rot. Bonds9

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

(E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 58992801) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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(E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID58992801
Molecular FormulaC30H32FN3O5
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name(E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(C(N)=O)ncc1-2
InChIInChI=1S/C30H32FN3O5/c1-16(2)28-23(11-10-20(35)13-21(36)14-26(37)38)27(17-6-8-19(31)9-7-17)22-5-3-4-18-12-25(30(32)39)33-15-24(18)29(22)34-28/h6-12,15-16,20-21,35-36H,3-5,13-14H2,1-2H3,(H2,32,39)(H,37,38)/b11-10+/t20-,21-/m1/s1
InChIKeyYCPOYXMNBQFZMZ-VRDGUJSXSA-N
XLogP4.26
TPSA146.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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 (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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 (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 58992801) is (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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 (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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 (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(C(N)=O)ncc1-2.
What is the InChIKey of (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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 YCPOYXMNBQFZMZ-VRDGUJSXSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-16(2)28-23(11-10-20(35)13-21(36)14-26(37)38)27(17-6-8-19(31)9-7-17)22-5-3-4-18-12-25(30(32)39)33-15-24(18)29(22)34-28/h6-12,15-16,20-21,35-36H,3-5,13-14H2,1-2H3,(H2,32,39)(H,37,38)/b11-10+/t20-,21-/m1/s1.
What are the key properties of (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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 533.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[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 58992801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).