(6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione

C29H28Cl2FN7O3 — CID 126545838

IUPAC(6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
SMILESO=C1NCCCCC[C@H](n2cnc(-c3c(N4C=C(Cl)NN4)ccc(Cl)c3F)cc2=O)c2cccc(c2)N2C(=O)CC[C@H]12
InChIInChI=1S/C29H28Cl2FN7O3/c30-19-8-9-22(38-15-24(31)35-36-38)27(28(19)32)20-14-26(41)37(16-34-20)21-7-2-1-3-12-33-29(42)23-10-11-25(40)39(23)18-6-4-5-17(21)13-18/h4-6,8-9,13-16,21,23,35-36H,1-3,7,10-12H2,(H,33,42)/t21-,23+/m0/s1
InChIKeySJXFBPVPBLTHMY-JTHBVZDNSA-N
MW612.49 g/mol
LogP4.34
Rot. Bonds3

About (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione

(6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione (PubChem CID 126545838) has the molecular formula C29H28Cl2FN7O3 and a molecular weight of 612.49 g/mol. Its IUPAC name is (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione.

Molecular Properties

Compound Name(6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
PubChem CID126545838
Molecular FormulaC29H28Cl2FN7O3
Molecular Weight612.49 g/mol
Exact Mass611.16
IUPAC Name(6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
SMILESO=C1NCCCCC[C@H](n2cnc(-c3c(N4C=C(Cl)NN4)ccc(Cl)c3F)cc2=O)c2cccc(c2)N2C(=O)CC[C@H]12
InChIInChI=1S/C29H28Cl2FN7O3/c30-19-8-9-22(38-15-24(31)35-36-38)27(28(19)32)20-14-26(41)37(16-34-20)21-7-2-1-3-12-33-29(42)23-10-11-25(40)39(23)18-6-4-5-17(21)13-18/h4-6,8-9,13-16,21,23,35-36H,1-3,7,10-12H2,(H,33,42)/t21-,23+/m0/s1
InChIKeySJXFBPVPBLTHMY-JTHBVZDNSA-N
XLogP4.34
TPSA111.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.49
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione?
The IUPAC name of (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione (CID 126545838) is (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione.
What is the SMILES notation for (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione?
The canonical SMILES for (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione is O=C1NCCCCC[C@H](n2cnc(-c3c(N4C=C(Cl)NN4)ccc(Cl)c3F)cc2=O)c2cccc(c2)N2C(=O)CC[C@H]12.
What is the InChIKey of (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione?
The InChIKey is SJXFBPVPBLTHMY-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H28Cl2FN7O3/c30-19-8-9-22(38-15-24(31)35-36-38)27(28(19)32)20-14-26(41)37(16-34-20)21-7-2-1-3-12-33-29(42)23-10-11-25(40)39(23)18-6-4-5-17(21)13-18/h4-6,8-9,13-16,21,23,35-36H,1-3,7,10-12H2,(H,33,42)/t21-,23+/m0/s1.
What are the key properties of (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione?
(6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione has a molecular weight of 612.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,14S)-14-[4-[3-chloro-6-(5-chloro-1,2-dihydrotriazol-3-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione is sourced from PubChem (CID 126545838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).