1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one

C24H23ClF2N4O3S — CID 163184861

IUPAC1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one
SMILESC[C@@H]1CN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OCC[C@H]2CN1C(=O)CCS
InChIInChI=1S/C24H23ClF2N4O3S/c1-12-9-31-13(10-30(12)16(33)6-8-35)5-7-34-23-19-22(28-11-29-24(19)31)21(27)18(20(23)25)17-14(26)3-2-4-15(17)32/h2-4,11-13,32,35H,5-10H2,1H3/t12-,13+/m1/s1
InChIKeyKVYUSOOECIOAEC-OLZOCXBDSA-N
MW520.99 g/mol
LogP4.44
Rot. Bonds3

About 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one

1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one (PubChem CID 163184861) has the molecular formula C24H23ClF2N4O3S and a molecular weight of 520.99 g/mol. Its IUPAC name is 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one
PubChem CID163184861
Molecular FormulaC24H23ClF2N4O3S
Molecular Weight520.99 g/mol
Exact Mass520.11
IUPAC Name1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one
SMILESC[C@@H]1CN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OCC[C@H]2CN1C(=O)CCS
InChIInChI=1S/C24H23ClF2N4O3S/c1-12-9-31-13(10-30(12)16(33)6-8-35)5-7-34-23-19-22(28-11-29-24(19)31)21(27)18(20(23)25)17-14(26)3-2-4-15(17)32/h2-4,11-13,32,35H,5-10H2,1H3/t12-,13+/m1/s1
InChIKeyKVYUSOOECIOAEC-OLZOCXBDSA-N
XLogP4.44
TPSA78.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one (CID 163184861) is 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one is C[C@@H]1CN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OCC[C@H]2CN1C(=O)CCS.
What is the InChIKey of 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one?
The InChIKey is KVYUSOOECIOAEC-OLZOCXBDSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3S/c1-12-9-31-13(10-30(12)16(33)6-8-35)5-7-34-23-19-22(28-11-29-24(19)31)21(27)18(20(23)25)17-14(26)3-2-4-15(17)32/h2-4,11-13,32,35H,5-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one?
1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one has a molecular weight of 520.99 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 163184861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).