(3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C27H23F2N3O4S — CID 138482125

IUPAC(3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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(C4CC4)cc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C27H23F2N3O4S/c28-19-6-5-16-18(23(19)29)13-37-21-11-15(14-1-2-14)3-4-17(21)24(16)32-22-12-36-10-9-30(22)27(35)25-26(34)20(33)7-8-31(25)32/h3-8,11,14,22,24,34H,1-2,9-10,12-13H2/t22-,24+/m1/s1
InChIKeyWYRJUJXMGIXRGK-VWNXMTODSA-N
MW523.56 g/mol
LogP3.85
Rot. Bonds2

About (3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 138482125) has the molecular formula C27H23F2N3O4S and a molecular weight of 523.56 g/mol. Its IUPAC name is (3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID138482125
Molecular FormulaC27H23F2N3O4S
Molecular Weight523.56 g/mol
Exact Mass523.14
IUPAC Name(3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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(C4CC4)cc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C27H23F2N3O4S/c28-19-6-5-16-18(23(19)29)13-37-21-11-15(14-1-2-14)3-4-17(21)24(16)32-22-12-36-10-9-30(22)27(35)25-26(34)20(33)7-8-31(25)32/h3-8,11,14,22,24,34H,1-2,9-10,12-13H2/t22-,24+/m1/s1
InChIKeyWYRJUJXMGIXRGK-VWNXMTODSA-N
XLogP3.85
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 138482125) is (3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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(C4CC4)cc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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 WYRJUJXMGIXRGK-VWNXMTODSA-N. The full InChI is InChI=1S/C27H23F2N3O4S/c28-19-6-5-16-18(23(19)29)13-37-21-11-15(14-1-2-14)3-4-17(21)24(16)32-22-12-36-10-9-30(22)27(35)25-26(34)20(33)7-8-31(25)32/h3-8,11,14,22,24,34H,1-2,9-10,12-13H2/t22-,24+/m1/s1.
What are the key properties of (3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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 523.56 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-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 138482125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).