[[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid

C29H31F2N4O7PS — CID 176805554

IUPAC[[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid
SMILESCOc1cccnc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C29H31F2N4O7PS/c1-42-22-6-3-11-32-25(22)17-14-34(15-17)28(38)21-9-8-19-4-2-5-20(27(37)35(19)21)33-26(36)24-13-16-12-18(7-10-23(16)44-24)29(30,31)43(39,40)41/h3,6-7,10-13,17,19-21H,2,4-5,8-9,14-15H2,1H3,(H,33,36)(H2,39,40,41)/t19-,20-,21-/m0/s1
InChIKeyKQSHLVIUINLVJL-ACRUOGEOSA-N
MW648.63 g/mol
LogP3.80
Rot. Bonds7

About [[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid

[[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid (PubChem CID 176805554) has the molecular formula C29H31F2N4O7PS and a molecular weight of 648.63 g/mol. Its IUPAC name is [[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid
PubChem CID176805554
Molecular FormulaC29H31F2N4O7PS
Molecular Weight648.63 g/mol
Exact Mass648.16
IUPAC Name[[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid
SMILESCOc1cccnc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C29H31F2N4O7PS/c1-42-22-6-3-11-32-25(22)17-14-34(15-17)28(38)21-9-8-19-4-2-5-20(27(37)35(19)21)33-26(36)24-13-16-12-18(7-10-23(16)44-24)29(30,31)43(39,40)41/h3,6-7,10-13,17,19-21H,2,4-5,8-9,14-15H2,1H3,(H,33,36)(H2,39,40,41)/t19-,20-,21-/m0/s1
InChIKeyKQSHLVIUINLVJL-ACRUOGEOSA-N
XLogP3.80
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.63
LogP ≤ 53.80
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-(3-methoxy-2-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]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid (CID 176805554) is [[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid is COc1cccnc1C1CN(C(=O)[C@@H]2CC[C@@H]3CCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1.
What is the InChIKey of [[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid?
The InChIKey is KQSHLVIUINLVJL-ACRUOGEOSA-N. The full InChI is InChI=1S/C29H31F2N4O7PS/c1-42-22-6-3-11-32-25(22)17-14-34(15-17)28(38)21-9-8-19-4-2-5-20(27(37)35(19)21)33-26(36)24-13-16-12-18(7-10-23(16)44-24)29(30,31)43(39,40)41/h3,6-7,10-13,17,19-21H,2,4-5,8-9,14-15H2,1H3,(H,33,36)(H2,39,40,41)/t19-,20-,21-/m0/s1.
What are the key properties of [[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid?
[[2-[[(3S,6S,9aS)-3-[3-(3-methoxy-2-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]-difluoromethyl]phosphonic acid has a molecular weight of 648.63 g/mol, XLogP of 3.80, 7 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-(3-methoxy-2-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]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176805554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).