[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

C30H32FN4O6PS — CID 176807855

IUPAC[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
SMILESO=C(N[C@H]1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CC(c4cnccc4F)C3)N2C1=O)c1cc2cc(CP(=O)(O)O)ccc2s1
InChIInChI=1S/C30H32FN4O6PS/c31-23-5-6-32-12-22(23)20-13-34(14-20)30(38)25-3-2-21-9-17-8-18(17)10-24(29(37)35(21)25)33-28(36)27-11-19-7-16(15-42(39,40)41)1-4-26(19)43-27/h1,4-7,11-12,17-18,20-21,24-25H,2-3,8-10,13-15H2,(H,33,36)(H2,39,40,41)/t17-,18+,21-,24+,25+/m1/s1
InChIKeyADXRWYMFOKNKDA-VNKYDURTSA-N
MW626.65 g/mol
LogP3.63
Rot. Bonds6

About [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

[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 (PubChem CID 176807855) has the molecular formula C30H32FN4O6PS and a molecular weight of 626.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176807855
Molecular FormulaC30H32FN4O6PS
Molecular Weight626.65 g/mol
Exact Mass626.18
IUPAC Name[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
SMILESO=C(N[C@H]1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CC(c4cnccc4F)C3)N2C1=O)c1cc2cc(CP(=O)(O)O)ccc2s1
InChIInChI=1S/C30H32FN4O6PS/c31-23-5-6-32-12-22(23)20-13-34(14-20)30(38)25-3-2-21-9-17-8-18(17)10-24(29(37)35(21)25)33-28(36)27-11-19-7-16(15-42(39,40)41)1-4-26(19)43-27/h1,4-7,11-12,17-18,20-21,24-25H,2-3,8-10,13-15H2,(H,33,36)(H2,39,40,41)/t17-,18+,21-,24+,25+/m1/s1
InChIKeyADXRWYMFOKNKDA-VNKYDURTSA-N
XLogP3.63
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.65
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[2-[[(3S,6S,9aS)-3-[3-(4-methyl-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]methylphosphonic acid
CID 176806086
[2-[[(3S,6S,9aS)-3-[3-[4-(dimethylamino)-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]methylphosphonic acid
CID 168981509
[(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
[2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-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]methylphosphonic acid
CID 168980540
[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-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 176807783
[(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
[(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
[(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
[2-[[(3S,6S,9aS)-3-[3-(2-fluoro-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]methylphosphonic acid
CID 168981278
[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-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]methylphosphonic acid
CID 176805569
[2-[[(3S,6S,9aS)-3-[3-(3,6-dihydro-2H-pyran-4-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]methylphosphonic acid
CID 176805572
[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807478

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(N[C@H]1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CC(c4cnccc4F)C3)N2C1=O)c1cc2cc(CP(=O)(O)O)ccc2s1.
What is the InChIKey of [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?
The InChIKey is ADXRWYMFOKNKDA-VNKYDURTSA-N. The full InChI is InChI=1S/C30H32FN4O6PS/c31-23-5-6-32-12-22(23)20-13-34(14-20)30(38)25-3-2-21-9-17-8-18(17)10-24(29(37)35(21)25)33-28(36)27-11-19-7-16(15-42(39,40)41)1-4-26(19)43-27/h1,4-7,11-12,17-18,20-21,24-25H,2-3,8-10,13-15H2,(H,33,36)(H2,39,40,41)/t17-,18+,21-,24+,25+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 626.65 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176807855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).