(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C30H24F2N4O4S — CID 134464649

IUPAC(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(OCc3ccncc3)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C30H24F2N4O4S/c31-22-6-5-19-21(26(22)32)17-41-24-4-2-1-3-20(24)27(19)36-25-16-39-14-13-34(25)30(38)28-29(23(37)9-12-35(28)36)40-15-18-7-10-33-11-8-18/h1-12,25,27H,13-17H2/t25-,27+/m1/s1
InChIKeyTVBMDILVXDQWTQ-VPUSJEBWSA-N
MW574.61 g/mol
LogP4.25
Rot. Bonds4

About (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-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-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 134464649) has the molecular formula C30H24F2N4O4S and a molecular weight of 574.61 g/mol. Its IUPAC name is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-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-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID134464649
Molecular FormulaC30H24F2N4O4S
Molecular Weight574.61 g/mol
Exact Mass574.15
IUPAC Name(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(OCc3ccncc3)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C30H24F2N4O4S/c31-22-6-5-19-21(26(22)32)17-41-24-4-2-1-3-20(24)27(19)36-25-16-39-14-13-34(25)30(38)28-29(23(37)9-12-35(28)36)40-15-18-7-10-33-11-8-18/h1-12,25,27H,13-17H2/t25-,27+/m1/s1
InChIKeyTVBMDILVXDQWTQ-VPUSJEBWSA-N
XLogP4.25
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-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-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-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-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 134464649) is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-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-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-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-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(OCc3ccncc3)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is TVBMDILVXDQWTQ-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H24F2N4O4S/c31-22-6-5-19-21(26(22)32)17-41-24-4-2-1-3-20(24)27(19)36-25-16-39-14-13-34(25)30(38)28-29(23(37)9-12-35(28)36)40-15-18-7-10-33-11-8-18/h1-12,25,27H,13-17H2/t25-,27+/m1/s1.
What are the key properties of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-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-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 574.61 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 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-dihydrobenzo[c][1]benzothiepin-11-yl]-11-(pyridin-4-ylmethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 134464649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).