1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione

C29H22F2N2O3S — CID 146304637

IUPAC1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione
SMILESO=C1CCN([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)n2ccc(=O)c(OCc3ccccc3)c21
InChIInChI=1S/C29H22F2N2O3S/c30-22-11-10-19-21(26(22)31)17-37-25-9-5-4-8-20(25)27(19)32-14-12-23(34)28-29(24(35)13-15-33(28)32)36-16-18-6-2-1-3-7-18/h1-11,13,15,27H,12,14,16-17H2/t27-/m0/s1
InChIKeyBPRVHZYZQQSUDG-MHZLTWQESA-N
MW516.57 g/mol
LogP5.63
Rot. Bonds4

About 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione

1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione (PubChem CID 146304637) has the molecular formula C29H22F2N2O3S and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione.

Molecular Properties

Compound Name1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione
PubChem CID146304637
Molecular FormulaC29H22F2N2O3S
Molecular Weight516.57 g/mol
Exact Mass516.13
IUPAC Name1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione
SMILESO=C1CCN([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)n2ccc(=O)c(OCc3ccccc3)c21
InChIInChI=1S/C29H22F2N2O3S/c30-22-11-10-19-21(26(22)31)17-37-25-9-5-4-8-20(25)27(19)32-14-12-23(34)28-29(24(35)13-15-33(28)32)36-16-18-6-2-1-3-7-18/h1-11,13,15,27H,12,14,16-17H2/t27-/m0/s1
InChIKeyBPRVHZYZQQSUDG-MHZLTWQESA-N
XLogP5.63
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione?
The IUPAC name of 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione (CID 146304637) is 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione.
What is the SMILES notation for 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione?
The canonical SMILES for 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione is O=C1CCN([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)n2ccc(=O)c(OCc3ccccc3)c21.
What is the InChIKey of 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione?
The InChIKey is BPRVHZYZQQSUDG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H22F2N2O3S/c30-22-11-10-19-21(26(22)31)17-37-25-9-5-4-8-20(25)27(19)32-14-12-23(34)28-29(24(35)13-15-33(28)32)36-16-18-6-2-1-3-7-18/h1-11,13,15,27H,12,14,16-17H2/t27-/m0/s1.
What are the key properties of 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione?
1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione has a molecular weight of 516.57 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-4,6-dione is sourced from PubChem (CID 146304637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).