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

C26H21F2N3O4S — CID 153289933

IUPAC(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@H]2N1CCOC21CC1
InChIInChI=1S/C26H21F2N3O4S/c27-17-6-5-14-16(20(17)28)13-36-19-4-2-1-3-15(19)21(14)31-25-26(8-9-26)35-12-11-29(25)24(34)22-23(33)18(32)7-10-30(22)31/h1-7,10,21,25,33H,8-9,11-13H2/t21-,25+/m0/s1
InChIKeyBNDKMVXPPKKWFE-SQJMNOBHSA-N
MW509.53 g/mol
LogP3.51
Rot. Bonds1

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

(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione (PubChem CID 153289933) has the molecular formula C26H21F2N3O4S and a molecular weight of 509.53 g/mol. Its IUPAC name is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione
PubChem CID153289933
Molecular FormulaC26H21F2N3O4S
Molecular Weight509.53 g/mol
Exact Mass509.12
IUPAC Name(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@H]2N1CCOC21CC1
InChIInChI=1S/C26H21F2N3O4S/c27-17-6-5-14-16(20(17)28)13-36-19-4-2-1-3-15(19)21(14)31-25-26(8-9-26)35-12-11-29(25)24(34)22-23(33)18(32)7-10-30(22)31/h1-7,10,21,25,33H,8-9,11-13H2/t21-,25+/m0/s1
InChIKeyBNDKMVXPPKKWFE-SQJMNOBHSA-N
XLogP3.51
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-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-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione?
The IUPAC name of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione (CID 153289933) is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione.
What is the SMILES notation for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione?
The canonical SMILES for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@H]2N1CCOC21CC1.
What is the InChIKey of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione?
The InChIKey is BNDKMVXPPKKWFE-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H21F2N3O4S/c27-17-6-5-14-16(20(17)28)13-36-19-4-2-1-3-15(19)21(14)31-25-26(8-9-26)35-12-11-29(25)24(34)22-23(33)18(32)7-10-30(22)31/h1-7,10,21,25,33H,8-9,11-13H2/t21-,25+/m0/s1.
What are the key properties of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione?
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione has a molecular weight of 509.53 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 7 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-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-4,1'-cyclopropane]-9,12-dione is sourced from PubChem (CID 153289933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).