(6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione

C28H23Cl2F2N7O3 — CID 126545986

IUPAC(6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione
SMILESO=C1NCCCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(F)cc(c2)N2C(=O)CC[C@H]12
InChIInChI=1S/C28H23Cl2F2N7O3/c29-18-4-5-21(38-13-23(30)35-36-38)26(27(18)32)19-12-25(41)37(14-34-19)20-3-1-2-8-33-28(42)22-6-7-24(40)39(22)17-10-15(20)9-16(31)11-17/h4-5,9-14,20,22H,1-3,6-8H2,(H,33,42)/t20-,22+/m0/s1
InChIKeyIMZJYWFKEAPJII-RBBKRZOGSA-N
MW614.44 g/mol
LogP4.46
Rot. Bonds3

About (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione

(6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione (PubChem CID 126545986) has the molecular formula C28H23Cl2F2N7O3 and a molecular weight of 614.44 g/mol. Its IUPAC name is (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione.

Molecular Properties

Compound Name(6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione
PubChem CID126545986
Molecular FormulaC28H23Cl2F2N7O3
Molecular Weight614.44 g/mol
Exact Mass613.12
IUPAC Name(6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione
SMILESO=C1NCCCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(F)cc(c2)N2C(=O)CC[C@H]12
InChIInChI=1S/C28H23Cl2F2N7O3/c29-18-4-5-21(38-13-23(30)35-36-38)26(27(18)32)19-12-25(41)37(14-34-19)20-3-1-2-8-33-28(42)22-6-7-24(40)39(22)17-10-15(20)9-16(31)11-17/h4-5,9-14,20,22H,1-3,6-8H2,(H,33,42)/t20-,22+/m0/s1
InChIKeyIMZJYWFKEAPJII-RBBKRZOGSA-N
XLogP4.46
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione with MolForge

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Related Compounds

4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide
CID 172456305
(9S,13S)-13-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxo-1,6-dihydropyrimidin-1-yl}-10,16-difluoro-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277566
(10S,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118287453
13-[4-[5-Chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-10,16-difluoro-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123344687
17-[4-[3-Chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-8,14,19-triazatetracyclo[16.3.1.02,7.010,14]docosa-1(22),2(7),3,5,18,20-hexaen-9-one
CID 123634494
14-[4-[3-Chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10,11-dimethyl-8,11,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 123711531
2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile
CID 126506672
2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile
CID 126508657
(6S,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-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 126509748
(6R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-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 126510066
(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
CID 126537116
(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

Frequently Asked Questions

What is the IUPAC name of (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione?
The IUPAC name of (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione (CID 126545986) is (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione.
What is the SMILES notation for (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione?
The canonical SMILES for (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione is O=C1NCCCC[C@H](n2cnc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)cc2=O)c2cc(F)cc(c2)N2C(=O)CC[C@H]12.
What is the InChIKey of (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione?
The InChIKey is IMZJYWFKEAPJII-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H23Cl2F2N7O3/c29-18-4-5-21(38-13-23(30)35-36-38)26(27(18)32)19-12-25(41)37(14-34-19)20-3-1-2-8-33-28(42)22-6-7-24(40)39(22)17-10-15(20)9-16(31)11-17/h4-5,9-14,20,22H,1-3,6-8H2,(H,33,42)/t20-,22+/m0/s1.
What are the key properties of (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione?
(6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione has a molecular weight of 614.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione is sourced from PubChem (CID 126545986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).