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

C14H16ClFN4OS — CID 170726824

IUPAC(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C)N2C(C)C
InChIInChI=1S/C14H16ClFN4OS/c1-6(2)20-7(3)5-21-13-8-10(9(16)11(15)18-13)17-14(22-4)19-12(8)20/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyCJGWQEYRNQRKKF-ZETCQYMHSA-N
MW342.83 g/mol
LogP3.53
Rot. Bonds2

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

(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 170726824) has the molecular formula C14H16ClFN4OS and a molecular weight of 342.83 g/mol. Its IUPAC name is (12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-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-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID170726824
Molecular FormulaC14H16ClFN4OS
Molecular Weight342.83 g/mol
Exact Mass342.07
IUPAC Name(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C)N2C(C)C
InChIInChI=1S/C14H16ClFN4OS/c1-6(2)20-7(3)5-21-13-8-10(9(16)11(15)18-13)17-14(22-4)19-12(8)20/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyCJGWQEYRNQRKKF-ZETCQYMHSA-N
XLogP3.53
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162874
tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[1-(hydroxymethyl)cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 167275274
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 (4R,7S,8S,9S)-13-chloro-9-(difluoromethyl)-17-ethylsulfanyl-14-fluoro-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 169315057
tert-butyl (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-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 169315237
tert-butyl (4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-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 169315289
tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-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 169315716
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
6-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane
CID 169658730

Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-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-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 170726824) is (12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-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-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-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-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C)N2C(C)C.
What is the InChIKey of (12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is CJGWQEYRNQRKKF-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H16ClFN4OS/c1-6(2)20-7(3)5-21-13-8-10(9(16)11(15)18-13)17-14(22-4)19-12(8)20/h6-7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of (12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-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 342.83 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-13-propan-2-yl-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 170726824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).