(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione

C27H21F2N5O3S — CID 166970212

IUPAC(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione
SMILESCc1[nH]nc2c1C[C@@H]1N(C2)C(=O)c2c(O)c(=O)ccn2N1[C@@H]1c2ccccc2SCc2c1ccc(F)c2F
InChIInChI=1S/C27H21F2N5O3S/c1-13-16-10-22-32(11-19(16)31-30-13)27(37)25-26(36)20(35)8-9-33(25)34(22)24-14-6-7-18(28)23(29)17(14)12-38-21-5-3-2-4-15(21)24/h2-9,22,24,36H,10-12H2,1H3,(H,30,31)/t22-,24+/m1/s1
InChIKeyCLEMQTGTZFKAOR-VWNXMTODSA-N
MW533.56 g/mol
LogP3.74
Rot. Bonds1

About (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione

(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione (PubChem CID 166970212) has the molecular formula C27H21F2N5O3S and a molecular weight of 533.56 g/mol. Its IUPAC name is (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione.

Molecular Properties

Compound Name(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione
PubChem CID166970212
Molecular FormulaC27H21F2N5O3S
Molecular Weight533.56 g/mol
Exact Mass533.13
IUPAC Name(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione
SMILESCc1[nH]nc2c1C[C@@H]1N(C2)C(=O)c2c(O)c(=O)ccn2N1[C@@H]1c2ccccc2SCc2c1ccc(F)c2F
InChIInChI=1S/C27H21F2N5O3S/c1-13-16-10-22-32(11-19(16)31-30-13)27(37)25-26(36)20(35)8-9-33(25)34(22)24-14-6-7-18(28)23(29)17(14)12-38-21-5-3-2-4-15(21)24/h2-9,22,24,36H,10-12H2,1H3,(H,30,31)/t22-,24+/m1/s1
InChIKeyCLEMQTGTZFKAOR-VWNXMTODSA-N
XLogP3.74
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione?
The IUPAC name of (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione (CID 166970212) is (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione.
What is the SMILES notation for (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione?
The canonical SMILES for (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione is Cc1[nH]nc2c1C[C@@H]1N(C2)C(=O)c2c(O)c(=O)ccn2N1[C@@H]1c2ccccc2SCc2c1ccc(F)c2F.
What is the InChIKey of (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione?
The InChIKey is CLEMQTGTZFKAOR-VWNXMTODSA-N. The full InChI is InChI=1S/C27H21F2N5O3S/c1-13-16-10-22-32(11-19(16)31-30-13)27(37)25-26(36)20(35)8-9-33(25)34(22)24-14-6-7-18(28)23(29)17(14)12-38-21-5-3-2-4-15(21)24/h2-9,22,24,36H,10-12H2,1H3,(H,30,31)/t22-,24+/m1/s1.
What are the key properties of (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione?
(10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione has a molecular weight of 533.56 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-9-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-methyl-1,8,9,14,15-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,6,12,15-tetraene-2,5-dione is sourced from PubChem (CID 166970212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).