[1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate

C30H29FN2O7S — CID 170270411

IUPAC[1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3C)CC1(CC1)C2=O
InChIInChI=1S/C30H29FN2O7S/c1-18-21-15-41-24-6-4-3-5-20(24)25(19(21)7-8-22(18)31)33-16-30(10-11-30)28(35)26-27(23(34)9-12-32(26)33)39-17-40-29(36)38-14-13-37-2/h3-9,12,25H,10-11,13-17H2,1-2H3/t25-/m0/s1
InChIKeyGHJIZKCYCKXYRZ-VWLOTQADSA-N
MW580.63 g/mol
LogP4.74
Rot. Bonds7

About [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate

[1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate (PubChem CID 170270411) has the molecular formula C30H29FN2O7S and a molecular weight of 580.63 g/mol. Its IUPAC name is [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate
PubChem CID170270411
Molecular FormulaC30H29FN2O7S
Molecular Weight580.63 g/mol
Exact Mass580.17
IUPAC Name[1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3C)CC1(CC1)C2=O
InChIInChI=1S/C30H29FN2O7S/c1-18-21-15-41-24-6-4-3-5-20(24)25(19(21)7-8-22(18)31)33-16-30(10-11-30)28(35)26-27(23(34)9-12-32(26)33)39-17-40-29(36)38-14-13-37-2/h3-9,12,25H,10-11,13-17H2,1-2H3/t25-/m0/s1
InChIKeyGHJIZKCYCKXYRZ-VWLOTQADSA-N
XLogP4.74
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate?
The IUPAC name of [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate (CID 170270411) is [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate.
What is the SMILES notation for [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate?
The canonical SMILES for [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate is COCCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3C)CC1(CC1)C2=O.
What is the InChIKey of [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate?
The InChIKey is GHJIZKCYCKXYRZ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29FN2O7S/c1-18-21-15-41-24-6-4-3-5-20(24)25(19(21)7-8-22(18)31)33-16-30(10-11-30)28(35)26-27(23(34)9-12-32(26)33)39-17-40-29(36)38-14-13-37-2/h3-9,12,25H,10-11,13-17H2,1-2H3/t25-/m0/s1.
What are the key properties of [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate?
[1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate has a molecular weight of 580.63 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(11S)-8-fluoro-7-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl 2-methoxyethyl carbonate is sourced from PubChem (CID 170270411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).