[(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C33H35FN5O6PS — CID 169219284

IUPAC[(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESCn1ccc2cncc(C3CN(C(=O)[C@@H]4CC[C@@H]5C[C@H]6C[C@H]6CC(NC(=O)c6cc7cc([C@@H](F)P(=O)(O)O)ccc7s6)C(=O)N54)C3)c21
InChIInChI=1S/C33H35FN5O6PS/c1-37-7-6-18-13-35-14-24(29(18)37)22-15-38(16-22)33(42)26-4-3-23-10-19-9-20(19)11-25(32(41)39(23)26)36-31(40)28-12-21-8-17(2-5-27(21)47-28)30(34)46(43,44)45/h2,5-8,12-14,19-20,22-23,25-26,30H,3-4,9-11,15-16H2,1H3,(H,36,40)(H2,43,44,45)/t19-,20+,23-,25?,26+,30+/m1/s1
InChIKeyIANZMQNZMNHSBD-CHSUJWHKSA-N
MW679.71 g/mol
LogP4.45
Rot. Bonds6

About [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169219284) has the molecular formula C33H35FN5O6PS and a molecular weight of 679.71 g/mol. Its IUPAC name is [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
PubChem CID169219284
Molecular FormulaC33H35FN5O6PS
Molecular Weight679.71 g/mol
Exact Mass679.20
IUPAC Name[(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESCn1ccc2cncc(C3CN(C(=O)[C@@H]4CC[C@@H]5C[C@H]6C[C@H]6CC(NC(=O)c6cc7cc([C@@H](F)P(=O)(O)O)ccc7s6)C(=O)N54)C3)c21
InChIInChI=1S/C33H35FN5O6PS/c1-37-7-6-18-13-35-14-24(29(18)37)22-15-38(16-22)33(42)26-4-3-23-10-19-9-20(19)11-25(32(41)39(23)26)36-31(40)28-12-21-8-17(2-5-27(21)47-28)30(34)46(43,44)45/h2,5-8,12-14,19-20,22-23,25-26,30H,3-4,9-11,15-16H2,1H3,(H,36,40)(H2,43,44,45)/t19-,20+,23-,25?,26+,30+/m1/s1
InChIKeyIANZMQNZMNHSBD-CHSUJWHKSA-N
XLogP4.45
TPSA145.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.71
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid with MolForge

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Related Compounds

[(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176807889
[(R)-[2-[[(3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 169219418
[(S)-fluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-[(2S)-2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807710
[(S)-[2-[[(3S,6S,9aS)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 168981717
[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176805984
[2-[[(1R,3R,5S,7S,10S)-10-[3-(4-fluoro-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
CID 176807855
[[2-[[(3S,6S,9aS)-3-[3-(5-fluoro-2-methoxyphenyl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 168981752
[[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176807808
[fluoro-[2-[[(1R,3R,5S,7S,10S)-8-oxo-10-[(1S,5S)-2-pyridin-3-yl-2,6-diazabicyclo[3.2.0]heptane-6-carbonyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807715
[[2-[[(1R,3R,5S,10S)-10-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 169219102
[[2-[[(3S,6S,9aS)-3-[3-(4-fluoro-1H-pyrazol-5-yl)azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 168981950
[[2-[[(3S,6S,9aS)-5-oxo-3-[3-(4-oxopyrimidin-1-yl)azetidine-1-carbonyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 168981345

Frequently Asked Questions

What is the IUPAC name of [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The IUPAC name of [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169219284) is [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The canonical SMILES for [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is Cn1ccc2cncc(C3CN(C(=O)[C@@H]4CC[C@@H]5C[C@H]6C[C@H]6CC(NC(=O)c6cc7cc([C@@H](F)P(=O)(O)O)ccc7s6)C(=O)N54)C3)c21.
What is the InChIKey of [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The InChIKey is IANZMQNZMNHSBD-CHSUJWHKSA-N. The full InChI is InChI=1S/C33H35FN5O6PS/c1-37-7-6-18-13-35-14-24(29(18)37)22-15-38(16-22)33(42)26-4-3-23-10-19-9-20(19)11-25(32(41)39(23)26)36-31(40)28-12-21-8-17(2-5-27(21)47-28)30(34)46(43,44)45/h2,5-8,12-14,19-20,22-23,25-26,30H,3-4,9-11,15-16H2,1H3,(H,36,40)(H2,43,44,45)/t19-,20+,23-,25?,26+,30+/m1/s1.
What are the key properties of [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
[(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 679.71 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-fluoro-[2-[[(1R,3R,5S,10S)-10-[3-(1-methylpyrrolo[3,2-c]pyridin-7-yl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169219284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).