1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione

C31H24F2N2O3S — CID 146304701

IUPAC1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@H]2c3ccccc3SCc3c2ccc(F)c3F)CC12CC2
InChIInChI=1S/C31H24F2N2O3S/c32-23-11-10-20-22(26(23)33)17-39-25-9-5-4-8-21(25)27(20)35-18-31(13-14-31)30(37)28-29(24(36)12-15-34(28)35)38-16-19-6-2-1-3-7-19/h1-12,15,27H,13-14,16-18H2/t27-/m1/s1
InChIKeySKRGSHYJKWAYKY-HHHXNRCGSA-N
MW542.61 g/mol
LogP6.02
Rot. Bonds4

About 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione

1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione (PubChem CID 146304701) has the molecular formula C31H24F2N2O3S and a molecular weight of 542.61 g/mol. Its IUPAC name is 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione.

Molecular Properties

Compound Name1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione
PubChem CID146304701
Molecular FormulaC31H24F2N2O3S
Molecular Weight542.61 g/mol
Exact Mass542.15
IUPAC Name1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@H]2c3ccccc3SCc3c2ccc(F)c3F)CC12CC2
InChIInChI=1S/C31H24F2N2O3S/c32-23-11-10-20-22(26(23)33)17-39-25-9-5-4-8-21(25)27(20)35-18-31(13-14-31)30(37)28-29(24(36)12-15-34(28)35)38-16-19-6-2-1-3-7-19/h1-12,15,27H,13-14,16-18H2/t27-/m1/s1
InChIKeySKRGSHYJKWAYKY-HHHXNRCGSA-N
XLogP6.02
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione?
The IUPAC name of 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione (CID 146304701) is 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione.
What is the SMILES notation for 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione?
The canonical SMILES for 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@H]2c3ccccc3SCc3c2ccc(F)c3F)CC12CC2.
What is the InChIKey of 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione?
The InChIKey is SKRGSHYJKWAYKY-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H24F2N2O3S/c32-23-11-10-20-22(26(23)33)17-39-25-9-5-4-8-21(25)27(20)35-18-31(13-14-31)30(37)28-29(24(36)12-15-34(28)35)38-16-19-6-2-1-3-7-19/h1-12,15,27H,13-14,16-18H2/t27-/m1/s1.
What are the key properties of 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione?
1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione has a molecular weight of 542.61 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-4,6-dione is sourced from PubChem (CID 146304701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).