(3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C23H18F2N4O4S — CID 138482130

IUPAC(3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)c(F)c3CSc3cccnc32)[C@@H]2COCCN12
InChIInChI=1S/C23H18F2N4O4S/c24-14-4-3-12-13(18(14)25)11-34-16-2-1-6-26-19(16)20(12)29-17-10-33-9-8-27(17)23(32)21-22(31)15(30)5-7-28(21)29/h1-7,17,20,31H,8-11H2/t17-,20+/m1/s1
InChIKeyLSEAGGKBAAIHHU-XLIONFOSSA-N
MW484.48 g/mol
LogP2.37
Rot. Bonds1

About (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 138482130) has the molecular formula C23H18F2N4O4S and a molecular weight of 484.48 g/mol. Its IUPAC name is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID138482130
Molecular FormulaC23H18F2N4O4S
Molecular Weight484.48 g/mol
Exact Mass484.10
IUPAC Name(3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)c(F)c3CSc3cccnc32)[C@@H]2COCCN12
InChIInChI=1S/C23H18F2N4O4S/c24-14-4-3-12-13(18(14)25)11-34-16-2-1-6-26-19(16)20(12)29-17-10-33-9-8-27(17)23(32)21-22(31)15(30)5-7-28(21)29/h1-7,17,20,31H,8-11H2/t17-,20+/m1/s1
InChIKeyLSEAGGKBAAIHHU-XLIONFOSSA-N
XLogP2.37
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 138482130) is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)c(F)c3CSc3cccnc32)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is LSEAGGKBAAIHHU-XLIONFOSSA-N. The full InChI is InChI=1S/C23H18F2N4O4S/c24-14-4-3-12-13(18(14)25)11-34-16-2-1-6-26-19(16)20(12)29-17-10-33-9-8-27(17)23(32)21-22(31)15(30)5-7-28(21)29/h1-7,17,20,31H,8-11H2/t17-,20+/m1/s1.
What are the key properties of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 484.48 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydro-[2]benzothiepino[4,3-b]pyridin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 138482130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).