[[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C27H33F2N4O7PS — CID 176806404

IUPAC[[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESO=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(N4CCOCC4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C27H33F2N4O7PS/c28-27(29,41(37,38)39)17-4-7-22-16(12-17)13-23(42-22)24(34)30-20-3-1-2-18-5-6-21(33(18)25(20)35)26(36)32-14-19(15-32)31-8-10-40-11-9-31/h4,7,12-13,18-21H,1-3,5-6,8-11,14-15H2,(H,30,34)(H2,37,38,39)/t18-,20-,21-/m0/s1
InChIKeyDAGUBJPPGLJIIF-JBACZVJFSA-N
MW626.62 g/mol
LogP2.31
Rot. Bonds6

About [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 176806404) has the molecular formula C27H33F2N4O7PS and a molecular weight of 626.62 g/mol. Its IUPAC name is [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID176806404
Molecular FormulaC27H33F2N4O7PS
Molecular Weight626.62 g/mol
Exact Mass626.18
IUPAC Name[[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESO=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(N4CCOCC4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C27H33F2N4O7PS/c28-27(29,41(37,38)39)17-4-7-22-16(12-17)13-23(42-22)24(34)30-20-3-1-2-18-5-6-21(33(18)25(20)35)26(36)32-14-19(15-32)31-8-10-40-11-9-31/h4,7,12-13,18-21H,1-3,5-6,8-11,14-15H2,(H,30,34)(H2,37,38,39)/t18-,20-,21-/m0/s1
InChIKeyDAGUBJPPGLJIIF-JBACZVJFSA-N
XLogP2.31
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.62
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 176806404) is [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N3CC(N4CCOCC4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is DAGUBJPPGLJIIF-JBACZVJFSA-N. The full InChI is InChI=1S/C27H33F2N4O7PS/c28-27(29,41(37,38)39)17-4-7-22-16(12-17)13-23(42-22)24(34)30-20-3-1-2-18-5-6-21(33(18)25(20)35)26(36)32-14-19(15-32)31-8-10-40-11-9-31/h4,7,12-13,18-21H,1-3,5-6,8-11,14-15H2,(H,30,34)(H2,37,38,39)/t18-,20-,21-/m0/s1.
What are the key properties of [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 626.62 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176806404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).