(5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one

C14H12N2O2S — CID 44517742

IUPAC(5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one
SMILESC[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1
InChIInChI=1S/C14H12N2O2S/c1-7-6-15-12-11-8-4-5-18-9(8)2-3-10(11)19-13(12)14(17)16-7/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyFGQLPUTYZYTKLO-SSDOTTSWSA-N
MW272.33 g/mol
LogP3.19
Rot. Bonds

About (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one

(5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one (PubChem CID 44517742) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one.

Molecular Properties

Compound Name(5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one
PubChem CID44517742
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name(5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one
SMILESC[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1
InChIInChI=1S/C14H12N2O2S/c1-7-6-15-12-11-8-4-5-18-9(8)2-3-10(11)19-13(12)14(17)16-7/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyFGQLPUTYZYTKLO-SSDOTTSWSA-N
XLogP3.19
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one with MolForge

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Related Compounds

(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
CID 45273683
1-allyl-9-methoxy-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512384
9-methoxy-1-(o-tolylmethyl)-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512397
9-Methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512549
9-methoxy-1-methyl-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512550
3-Methoxy-7-methyl-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one
CID 512561
(3R)-9-methoxy-3-methyl-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512562
(3S)-3-benzyl-9-methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512563
(3R)-3-benzyl-9-methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512564
(3S)-3-isopropyl-9-methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512565
(3R)-3-isopropyl-9-methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512566
(2S)-9-methoxy-2-methyl-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512569

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one?
The IUPAC name of (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one (CID 44517742) is (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one.
What is the SMILES notation for (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one?
The canonical SMILES for (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one is C[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1.
What is the InChIKey of (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one?
The InChIKey is FGQLPUTYZYTKLO-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-7-6-15-12-11-8-4-5-18-9(8)2-3-10(11)19-13(12)14(17)16-7/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m1/s1.
What are the key properties of (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one?
(5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one has a molecular weight of 272.33 g/mol, XLogP of 3.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-14-oxa-9-thia-3,6-diazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,13(17),15-pentaen-7-one is sourced from PubChem (CID 44517742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).