(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

C24H28NO7PS — CID 90868549

IUPAC(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)[C@@H]2S[C@@H](C)Cc3cc4c(cc3C2=O)OCO4)cc1)OCC
InChIInChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)23-22(26)19-12-21-20(29-14-30-21)11-17(19)10-15(3)34-23/h6-9,11-12,15,23H,4-5,10,13-14H2,1-3H3,(H,25,27)/t15-,23+/m0/s1
InChIKeyJJOBPGZASFAYJZ-NPMXOYFQSA-N
MW505.53 g/mol
LogP5.05
Rot. Bonds8

About (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide (PubChem CID 90868549) has the molecular formula C24H28NO7PS and a molecular weight of 505.53 g/mol. Its IUPAC name is (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide.

Molecular Properties

Compound Name(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
PubChem CID90868549
Molecular FormulaC24H28NO7PS
Molecular Weight505.53 g/mol
Exact Mass505.13
IUPAC Name(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)[C@@H]2S[C@@H](C)Cc3cc4c(cc3C2=O)OCO4)cc1)OCC
InChIInChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)23-22(26)19-12-21-20(29-14-30-21)11-17(19)10-15(3)34-23/h6-9,11-12,15,23H,4-5,10,13-14H2,1-3H3,(H,25,27)/t15-,23+/m0/s1
InChIKeyJJOBPGZASFAYJZ-NPMXOYFQSA-N
XLogP5.05
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
CID 70024183
(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
CID 11155958
methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate
CID 10828611
N-[4-(diethoxyphosphorylmethyl)phenyl]naphthalene-2-carboxamide
CID 19700500
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide
CID 3072686
ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate
CID 11810489
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955285
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109136687
N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
CID 19040712
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360

Frequently Asked Questions

What is the IUPAC name of (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
The IUPAC name of (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide (CID 90868549) is (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide.
What is the SMILES notation for (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
The canonical SMILES for (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide is CCOP(=O)(Cc1ccc(NC(=O)[C@@H]2S[C@@H](C)Cc3cc4c(cc3C2=O)OCO4)cc1)OCC.
What is the InChIKey of (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
The InChIKey is JJOBPGZASFAYJZ-NPMXOYFQSA-N. The full InChI is InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)23-22(26)19-12-21-20(29-14-30-21)11-17(19)10-15(3)34-23/h6-9,11-12,15,23H,4-5,10,13-14H2,1-3H3,(H,25,27)/t15-,23+/m0/s1.
What are the key properties of (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide is sourced from PubChem (CID 90868549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).