(10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one

C32H32Cl2FN7O3 — CID 126537510

IUPAC(10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
SMILESCC(=O)N1CCCC2NC(=O)[C@H](C)CCC[C@H](n3cnc(-c4c(-n5cc(Cl)nn5)ccc(Cl)c4F)cc3=O)c3cccc(c3)C21
InChIInChI=1S/C32H32Cl2FN7O3/c1-18-6-3-10-25(20-7-4-8-21(14-20)31-23(37-32(18)45)9-5-13-40(31)19(2)43)41-17-36-24(15-28(41)44)29-26(12-11-22(33)30(29)35)42-16-27(34)38-39-42/h4,7-8,11-12,14-18,23,25,31H,3,5-6,9-10,13H2,1-2H3,(H,37,45)/t18-,23?,25+,31?/m1/s1
InChIKeyLMGJCFZZNFZNMC-MJDWULLNSA-N
MW652.56 g/mol
LogP5.51
Rot. Bonds3

About (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one

(10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one (PubChem CID 126537510) has the molecular formula C32H32Cl2FN7O3 and a molecular weight of 652.56 g/mol. Its IUPAC name is (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one.

Molecular Properties

Compound Name(10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
PubChem CID126537510
Molecular FormulaC32H32Cl2FN7O3
Molecular Weight652.56 g/mol
Exact Mass651.19
IUPAC Name(10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
SMILESCC(=O)N1CCCC2NC(=O)[C@H](C)CCC[C@H](n3cnc(-c4c(-n5cc(Cl)nn5)ccc(Cl)c4F)cc3=O)c3cccc(c3)C21
InChIInChI=1S/C32H32Cl2FN7O3/c1-18-6-3-10-25(20-7-4-8-21(14-20)31-23(37-32(18)45)9-5-13-40(31)19(2)43)41-17-36-24(15-28(41)44)29-26(12-11-22(33)30(29)35)42-16-27(34)38-39-42/h4,7-8,11-12,14-18,23,25,31H,3,5-6,9-10,13H2,1-2H3,(H,37,45)/t18-,23?,25+,31?/m1/s1
InChIKeyLMGJCFZZNFZNMC-MJDWULLNSA-N
XLogP5.51
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one?
The IUPAC name of (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one (CID 126537510) is (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one.
What is the SMILES notation for (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one?
The canonical SMILES for (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one is CC(=O)N1CCCC2NC(=O)[C@H](C)CCC[C@H](n3cnc(-c4c(-n5cc(Cl)nn5)ccc(Cl)c4F)cc3=O)c3cccc(c3)C21.
What is the InChIKey of (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one?
The InChIKey is LMGJCFZZNFZNMC-MJDWULLNSA-N. The full InChI is InChI=1S/C32H32Cl2FN7O3/c1-18-6-3-10-25(20-7-4-8-21(14-20)31-23(37-32(18)45)9-5-13-40(31)19(2)43)41-17-36-24(15-28(41)44)29-26(12-11-22(33)30(29)35)42-16-27(34)38-39-42/h4,7-8,11-12,14-18,23,25,31H,3,5-6,9-10,13H2,1-2H3,(H,37,45)/t18-,23?,25+,31?/m1/s1.
What are the key properties of (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one?
(10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one has a molecular weight of 652.56 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one is sourced from PubChem (CID 126537510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).