[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate

C33H37F2N4O7PS — CID 155482924

IUPAC[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate
SMILESCC(C)C(C)(N)C(=O)OCOc1c2n(cc(P(C)(C)=O)c1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C33H37F2N4O7PS/c1-18(2)33(3,36)32(42)46-17-45-30-28-31(41)37-12-13-44-15-25(37)39(38(28)14-23(29(30)40)47(4,5)43)27-19-10-11-22(34)26(35)21(19)16-48-24-9-7-6-8-20(24)27/h6-11,14,18,25,27H,12-13,15-17,36H2,1-5H3/t25-,27+,33?/m1/s1
InChIKeyFAJLOFOUGCQYFL-ONSWHRRZSA-N
MW702.72 g/mol
LogP3.77
Rot. Bonds7

About [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate (PubChem CID 155482924) has the molecular formula C33H37F2N4O7PS and a molecular weight of 702.72 g/mol. Its IUPAC name is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate
PubChem CID155482924
Molecular FormulaC33H37F2N4O7PS
Molecular Weight702.72 g/mol
Exact Mass702.21
IUPAC Name[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate
SMILESCC(C)C(C)(N)C(=O)OCOc1c2n(cc(P(C)(C)=O)c1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C33H37F2N4O7PS/c1-18(2)33(3,36)32(42)46-17-45-30-28-31(41)37-12-13-44-15-25(37)39(38(28)14-23(29(30)40)47(4,5)43)27-19-10-11-22(34)26(35)21(19)16-48-24-9-7-6-8-20(24)27/h6-11,14,18,25,27H,12-13,15-17,36H2,1-5H3/t25-,27+,33?/m1/s1
InChIKeyFAJLOFOUGCQYFL-ONSWHRRZSA-N
XLogP3.77
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate 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]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate?
The IUPAC name of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate (CID 155482924) is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate.
What is the SMILES notation for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate?
The canonical SMILES for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate is CC(C)C(C)(N)C(=O)OCOc1c2n(cc(P(C)(C)=O)c1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.
What is the InChIKey of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate?
The InChIKey is FAJLOFOUGCQYFL-ONSWHRRZSA-N. The full InChI is InChI=1S/C33H37F2N4O7PS/c1-18(2)33(3,36)32(42)46-17-45-30-28-31(41)37-12-13-44-15-25(37)39(38(28)14-23(29(30)40)47(4,5)43)27-19-10-11-22(34)26(35)21(19)16-48-24-9-7-6-8-20(24)27/h6-11,14,18,25,27H,12-13,15-17,36H2,1-5H3/t25-,27+,33?/m1/s1.
What are the key properties of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate?
[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate has a molecular weight of 702.72 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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]-13-dimethylphosphoryl-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-amino-2,3-dimethylbutanoate is sourced from PubChem (CID 155482924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).