(12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C13H14ClFN4O3S — CID 170726723

IUPAC(12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC[C@H]1COc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc(c23)N1C
InChIInChI=1S/C13H14ClFN4O3S/c1-4-6-5-22-12-7-9(8(15)10(14)17-12)16-13(23(3,20)21)18-11(7)19(6)2/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyGZOSKDNVYFUWBG-LURJTMIESA-N
MW360.80 g/mol
LogP1.83
Rot. Bonds2

About (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

(12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 170726723) has the molecular formula C13H14ClFN4O3S and a molecular weight of 360.80 g/mol. Its IUPAC name is (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Name(12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID170726723
Molecular FormulaC13H14ClFN4O3S
Molecular Weight360.80 g/mol
Exact Mass360.05
IUPAC Name(12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC[C@H]1COc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc(c23)N1C
InChIInChI=1S/C13H14ClFN4O3S/c1-4-6-5-22-12-7-9(8(15)10(14)17-12)16-13(23(3,20)21)18-11(7)19(6)2/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyGZOSKDNVYFUWBG-LURJTMIESA-N
XLogP1.83
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene with MolForge

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Related Compounds

Tert-butyl 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
4,7-Dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168908143
7-Chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
CID 169184888
Tert-butyl 13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169608494
13-Chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
CID 169610286
4-(2,7-Dichloro-8-fluoro-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 169658815
4-(2,7-Dichloro-5-ethoxy-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 169658818
4-(2,7-Dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 169659400
6-(2,7-Dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]oct-1(8)-ene
CID 169659471
6-(2,7-Dichloro-5-ethoxy-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-oxa-6-azabicyclo[5.1.0]octane
CID 169659494
(3R)-1-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 169699248
tert-butyl (4R,7S)-13-chloro-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169881467

Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 170726723) is (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CC[C@H]1COc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc(c23)N1C.
What is the InChIKey of (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is GZOSKDNVYFUWBG-LURJTMIESA-N. The full InChI is InChI=1S/C13H14ClFN4O3S/c1-4-6-5-22-12-7-9(8(15)10(14)17-12)16-13(23(3,20)21)18-11(7)19(6)2/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
(12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 360.80 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 170726723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).