[(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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

C27H31F2N6O6PS — CID 176805673

IUPAC[(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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
SMILESO=C(N[C@H]1CCC[C@H]2CCC(C(=O)N[C@H]3CN(c4ncc[nH]4)C[C@@H]3F)N2C1=O)c1cc2cc([C@H](F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C27H31F2N6O6PS/c28-17-12-34(27-30-8-9-31-27)13-19(17)33-24(36)20-6-5-16-2-1-3-18(26(38)35(16)20)32-25(37)22-11-15-10-14(4-7-21(15)43-22)23(29)42(39,40)41/h4,7-11,16-20,23H,1-3,5-6,12-13H2,(H,30,31)(H,32,37)(H,33,36)(H2,39,40,41)/t16-,17-,18-,19-,20?,23+/m0/s1
InChIKeyNTJRMVJESVPMNE-KYZDFIGYSA-N
MW636.62 g/mol
LogP2.76
Rot. Bonds7

About [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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

[(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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 (PubChem CID 176805673) has the molecular formula C27H31F2N6O6PS and a molecular weight of 636.62 g/mol. Its IUPAC name is [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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.

Molecular Properties

Compound Name[(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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
PubChem CID176805673
Molecular FormulaC27H31F2N6O6PS
Molecular Weight636.62 g/mol
Exact Mass636.17
IUPAC Name[(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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
SMILESO=C(N[C@H]1CCC[C@H]2CCC(C(=O)N[C@H]3CN(c4ncc[nH]4)C[C@@H]3F)N2C1=O)c1cc2cc([C@H](F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C27H31F2N6O6PS/c28-17-12-34(27-30-8-9-31-27)13-19(17)33-24(36)20-6-5-16-2-1-3-18(26(38)35(16)20)32-25(37)22-11-15-10-14(4-7-21(15)43-22)23(29)42(39,40)41/h4,7-11,16-20,23H,1-3,5-6,12-13H2,(H,30,31)(H,32,37)(H,33,36)(H2,39,40,41)/t16-,17-,18-,19-,20?,23+/m0/s1
InChIKeyNTJRMVJESVPMNE-KYZDFIGYSA-N
XLogP2.76
TPSA167.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.62
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[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
[[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
[(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-[[(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
[(S)-[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4,6-diazaspiro[2.4]heptane-4-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 176806079
[(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
1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid
CID 176805423
[(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176806338
[(S)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176806095
[[2-[[(3S,6S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176806210
[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-6-(5-chloro-3-pyridinyl)-7-cyano-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 168981951

Frequently Asked Questions

What is the IUPAC name of [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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?
The IUPAC name of [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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 176805673) is [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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.
What is the SMILES notation for [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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?
The canonical SMILES for [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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 is O=C(N[C@H]1CCC[C@H]2CCC(C(=O)N[C@H]3CN(c4ncc[nH]4)C[C@@H]3F)N2C1=O)c1cc2cc([C@H](F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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?
The InChIKey is NTJRMVJESVPMNE-KYZDFIGYSA-N. The full InChI is InChI=1S/C27H31F2N6O6PS/c28-17-12-34(27-30-8-9-31-27)13-19(17)33-24(36)20-6-5-16-2-1-3-18(26(38)35(16)20)32-25(37)22-11-15-10-14(4-7-21(15)43-22)23(29)42(39,40)41/h4,7-11,16-20,23H,1-3,5-6,12-13H2,(H,30,31)(H,32,37)(H,33,36)(H2,39,40,41)/t16-,17-,18-,19-,20?,23+/m0/s1.
What are the key properties of [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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?
[(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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 has a molecular weight of 636.62 g/mol, XLogP of 2.76, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[2-[[(6S,9aS)-3-[[(3S,4S)-4-fluoro-1-(1H-imidazol-2-yl)pyrrolidin-3-yl]carbamoyl]-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 is sourced from PubChem (CID 176805673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).