(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C31H35ClF2N6O3Si — CID 131747035

IUPAC(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2COCC[Si](C)(C)C)NC1=O
InChIInChI=1S/C31H35ClF2N6O3Si/c1-19-6-5-7-26(39-17-36-24(15-27(39)41)28-22(33)9-8-21(32)29(28)34)23-14-20(10-11-35-23)30-25(38-31(19)42)16-37-40(30)18-43-12-13-44(2,3)4/h8-11,14-17,19,26H,5-7,12-13,18H2,1-4H3,(H,38,42)/t19-,26+/m1/s1
InChIKeyLUWRHLCTODVOID-BCHFMIIMSA-N
MW641.20 g/mol
LogP6.76
Rot. Bonds7

About (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 131747035) has the molecular formula C31H35ClF2N6O3Si and a molecular weight of 641.20 g/mol. Its IUPAC name is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID131747035
Molecular FormulaC31H35ClF2N6O3Si
Molecular Weight641.20 g/mol
Exact Mass640.22
IUPAC Name(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2COCC[Si](C)(C)C)NC1=O
InChIInChI=1S/C31H35ClF2N6O3Si/c1-19-6-5-7-26(39-17-36-24(15-27(39)41)28-22(33)9-8-21(32)29(28)34)23-14-20(10-11-35-23)30-25(38-31(19)42)16-37-40(30)18-43-12-13-44(2,3)4/h8-11,14-17,19,26H,5-7,12-13,18H2,1-4H3,(H,38,42)/t19-,26+/m1/s1
InChIKeyLUWRHLCTODVOID-BCHFMIIMSA-N
XLogP6.76
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.20
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Milvexian
CID 118277544
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277128
CID 118286034
CID 118286034
CID 118286035
CID 118286035
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(2,2-difluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285618
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285729
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118286047
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-4,5,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),3,14,16-pentaen-8-one
CID 136612341
(9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 166628778
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
CID 166636205
(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(1-methylpyrazol-4-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060404
(10R,14S)-14-[4-[3-chloro-6-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060495

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 131747035) is (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCC[C@H](n2cnc(-c3c(F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2COCC[Si](C)(C)C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is LUWRHLCTODVOID-BCHFMIIMSA-N. The full InChI is InChI=1S/C31H35ClF2N6O3Si/c1-19-6-5-7-26(39-17-36-24(15-27(39)41)28-22(33)9-8-21(32)29(28)34)23-14-20(10-11-35-23)30-25(38-31(19)42)16-37-40(30)18-43-12-13-44(2,3)4/h8-11,14-17,19,26H,5-7,12-13,18H2,1-4H3,(H,38,42)/t19-,26+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 641.20 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxopyrimidin-1-yl]-9-methyl-3-(2-trimethylsilylethoxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 131747035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).