[(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate

C23H24F2N4O4S — CID 167169920

IUPAC[(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC[C@@H](C)C(=O)Nc3cnn(C(F)F)c3-c3ccnc2c3)cc1
InChIInChI=1S/C23H24F2N4O4S/c1-14-6-8-17(9-7-14)34(31,32)33-20-5-3-4-15(2)22(30)28-19-13-27-29(23(24)25)21(19)16-10-11-26-18(20)12-16/h6-13,15,20,23H,3-5H2,1-2H3,(H,28,30)/t15-,20?/m1/s1
InChIKeyQULKADNOWYHUOB-IWPPFLRJSA-N
MW490.53 g/mol
LogP4.85
Rot. Bonds4

About [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate

[(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate (PubChem CID 167169920) has the molecular formula C23H24F2N4O4S and a molecular weight of 490.53 g/mol. Its IUPAC name is [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate
PubChem CID167169920
Molecular FormulaC23H24F2N4O4S
Molecular Weight490.53 g/mol
Exact Mass490.15
IUPAC Name[(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC[C@@H](C)C(=O)Nc3cnn(C(F)F)c3-c3ccnc2c3)cc1
InChIInChI=1S/C23H24F2N4O4S/c1-14-6-8-17(9-7-14)34(31,32)33-20-5-3-4-15(2)22(30)28-19-13-27-29(23(24)25)21(19)16-10-11-26-18(20)12-16/h6-13,15,20,23H,3-5H2,1-2H3,(H,28,30)/t15-,20?/m1/s1
InChIKeyQULKADNOWYHUOB-IWPPFLRJSA-N
XLogP4.85
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(9R,13S)-3-(difluoromethyl)-13-(4-hydroxy-2-oxo-1-pyridinyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285637
(9R)-3-(difluoromethyl)-13,13-dihydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167060799
(9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-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 147684035
(9R,13S)-13-[4-[5-(difluoromethoxy)-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277299
(9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167169947
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135192314
(9S,13R)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)cyclohexa-2,4-dien-1-yl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167038889
13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-4-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135192433
13-[4-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 167015149
(9R,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285612
13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123962386
(9R,13S)-13-[4-(3-fluoro-4-methyl-2-pyridinyl)-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 118277183

Frequently Asked Questions

What is the IUPAC name of [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate (CID 167169920) is [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC[C@@H](C)C(=O)Nc3cnn(C(F)F)c3-c3ccnc2c3)cc1.
What is the InChIKey of [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate?
The InChIKey is QULKADNOWYHUOB-IWPPFLRJSA-N. The full InChI is InChI=1S/C23H24F2N4O4S/c1-14-6-8-17(9-7-14)34(31,32)33-20-5-3-4-15(2)22(30)28-19-13-27-29(23(24)25)21(19)16-10-11-26-18(20)12-16/h6-13,15,20,23H,3-5H2,1-2H3,(H,28,30)/t15-,20?/m1/s1.
What are the key properties of [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate?
[(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate has a molecular weight of 490.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 167169920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).