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

C31H24F2N2O5S — CID 146304642

IUPACmethyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)C1CN(C2c3ccccc3SCc3c2ccc(F)c3F)n2ccc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C31H24F2N2O5S/c1-39-31(38)21-15-35(27-19-11-12-23(32)26(33)22(19)17-41-25-10-6-5-9-20(25)27)34-14-13-24(36)30(28(34)29(21)37)40-16-18-7-3-2-4-8-18/h2-14,21,27H,15-17H2,1H3
InChIKeyPERCZORVYQXGMP-UHFFFAOYSA-N
MW574.61 g/mol
LogP5.02
Rot. Bonds5

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

methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate (PubChem CID 146304642) has the molecular formula C31H24F2N2O5S and a molecular weight of 574.61 g/mol. Its IUPAC name is methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate
PubChem CID146304642
Molecular FormulaC31H24F2N2O5S
Molecular Weight574.61 g/mol
Exact Mass574.14
IUPAC Namemethyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)C1CN(C2c3ccccc3SCc3c2ccc(F)c3F)n2ccc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C31H24F2N2O5S/c1-39-31(38)21-15-35(27-19-11-12-23(32)26(33)22(19)17-41-25-10-6-5-9-20(25)27)34-14-13-24(36)30(28(34)29(21)37)40-16-18-7-3-2-4-8-18/h2-14,21,27H,15-17H2,1H3
InChIKeyPERCZORVYQXGMP-UHFFFAOYSA-N
XLogP5.02
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate (CID 146304642) is methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate is COC(=O)C1CN(C2c3ccccc3SCc3c2ccc(F)c3F)n2ccc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate?
The InChIKey is PERCZORVYQXGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N2O5S/c1-39-31(38)21-15-35(27-19-11-12-23(32)26(33)22(19)17-41-25-10-6-5-9-20(25)27)34-14-13-24(36)30(28(34)29(21)37)40-16-18-7-3-2-4-8-18/h2-14,21,27H,15-17H2,1H3.
What are the key properties of methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate?
methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate has a molecular weight of 574.61 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4,6-dioxo-5-phenylmethoxy-2,3-dihydropyrido[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 146304642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).