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

C15H19FN4OS — CID 170726991

IUPAC(12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCCc1nc2c3c(nc(SC)nc3c1F)N(C)[C@@H](CC)CO2
InChIInChI=1S/C15H19FN4OS/c1-5-8-7-21-14-10-12(11(16)9(6-2)17-14)18-15(22-4)19-13(10)20(8)3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyONTOPUTVWNKFHU-QMMMGPOBSA-N
MW322.41 g/mol
LogP3.06
Rot. Bonds3

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

(12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 170726991) has the molecular formula C15H19FN4OS and a molecular weight of 322.41 g/mol. Its IUPAC name is (12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-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)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID170726991
Molecular FormulaC15H19FN4OS
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC Name(12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCCc1nc2c3c(nc(SC)nc3c1F)N(C)[C@@H](CC)CO2
InChIInChI=1S/C15H19FN4OS/c1-5-8-7-21-14-10-12(11(16)9(6-2)17-14)18-15(22-4)19-13(10)20(8)3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyONTOPUTVWNKFHU-QMMMGPOBSA-N
XLogP3.06
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-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

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
tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate
CID 170423053
[12-Ethyl-6-fluoro-7,13-dimethyl-11-(trifluoromethyl)-10-oxa-2,4,8,13,16-pentazatricyclo[7.7.1.05,17]heptadeca-1,3,5(17),6,8-pentaen-3-yl]sulfanyl-dimethylphosphane
CID 170423647
tert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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 170423737
tert-butyl (7S,8S)-12-chloro-6-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-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 170594287
7-Oxa-1,3,6,12a-tetraazabenzo[4,5]cyclohepta[1,2,3-de]naphthalene, 5-chloro-4-fluoro-8,8a,9,10,11,12-hexahydro-2-(methylthio)-, (8aS)-
CID 170714972
4-(7-Chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 170715041
(6R,7R)-12-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
CID 170726346
(12S)-7-chloro-13-(2,2-difluoroethyl)-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726349
(12S)-7-chloro-12-ethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726355

Frequently Asked Questions

What is the IUPAC name of (12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-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)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 170726991) is (12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-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)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-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)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CCc1nc2c3c(nc(SC)nc3c1F)N(C)[C@@H](CC)CO2.
What is the InChIKey of (12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is ONTOPUTVWNKFHU-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H19FN4OS/c1-5-8-7-21-14-10-12(11(16)9(6-2)17-14)18-15(22-4)19-13(10)20(8)3/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of (12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
(12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-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 322.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7,12-diethyl-6-fluoro-13-methyl-3-methylsulfanyl-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 170726991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).