[[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid

C32H37FN5O7P — CID 168980561

IUPAC[[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
SMILESCn1ncc(C2CCN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5ccc6ccc(C(F)P(=O)(O)O)cc6c5)C(=O)N43)C2)cc1=O
InChIInChI=1S/C32H37FN5O7P/c1-36-28(39)16-24(17-34-36)22-12-13-37(18-22)32(42)27-11-10-25-4-2-3-5-26(31(41)38(25)27)35-30(40)21-9-7-19-6-8-20(14-23(19)15-21)29(33)46(43,44)45/h6-9,14-17,22,25-27,29H,2-5,10-13,18H2,1H3,(H,35,40)(H2,43,44,45)/t22?,25-,26-,27-,29?/m0/s1
InChIKeyWVNNMUUDTBYWHQ-ABFUQNDBSA-N
MW653.65 g/mol
LogP3.13
Rot. Bonds6

About [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid

[[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid (PubChem CID 168980561) has the molecular formula C32H37FN5O7P and a molecular weight of 653.65 g/mol. Its IUPAC name is [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
PubChem CID168980561
Molecular FormulaC32H37FN5O7P
Molecular Weight653.65 g/mol
Exact Mass653.24
IUPAC Name[[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
SMILESCn1ncc(C2CCN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5ccc6ccc(C(F)P(=O)(O)O)cc6c5)C(=O)N43)C2)cc1=O
InChIInChI=1S/C32H37FN5O7P/c1-36-28(39)16-24(17-34-36)22-12-13-37(18-22)32(42)27-11-10-25-4-2-3-5-26(31(41)38(25)27)35-30(40)21-9-7-19-6-8-20(14-23(19)15-21)29(33)46(43,44)45/h6-9,14-17,22,25-27,29H,2-5,10-13,18H2,1H3,(H,35,40)(H2,43,44,45)/t22?,25-,26-,27-,29?/m0/s1
InChIKeyWVNNMUUDTBYWHQ-ABFUQNDBSA-N
XLogP3.13
TPSA162.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.65
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid with MolForge

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Related Compounds

[[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
CID 168980485
[[7-[[(3S,6S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 168980829
[[7-[[(3S,6S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 168980914
[[7-[[(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]naphthalen-2-yl]-fluoromethyl]phosphonic acid
CID 168980975
[[7-[[(3S,10aS)-3-[(4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 168981422
[[7-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 168981608
[[7-[[(3S,6S,10aS)-3-[(4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 168981662
[[7-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 168981929
[[7-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
CID 168982641
[[7-[[(8S,10aR)-8-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 169170473
[[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 169170486
[[7-[[(5S,8S,10aR)-3-acetyl-8-[6-(1-methyl-2-oxo-4-pyridinyl)-4-azaspiro[2.4]heptane-4-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid
CID 169170489

Frequently Asked Questions

What is the IUPAC name of [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid (CID 168980561) is [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid is Cn1ncc(C2CCN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5ccc6ccc(C(F)P(=O)(O)O)cc6c5)C(=O)N43)C2)cc1=O.
What is the InChIKey of [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
The InChIKey is WVNNMUUDTBYWHQ-ABFUQNDBSA-N. The full InChI is InChI=1S/C32H37FN5O7P/c1-36-28(39)16-24(17-34-36)22-12-13-37(18-22)32(42)27-11-10-25-4-2-3-5-26(31(41)38(25)27)35-30(40)21-9-7-19-6-8-20(14-23(19)15-21)29(33)46(43,44)45/h6-9,14-17,22,25-27,29H,2-5,10-13,18H2,1H3,(H,35,40)(H2,43,44,45)/t22?,25-,26-,27-,29?/m0/s1.
What are the key properties of [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid?
[[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid has a molecular weight of 653.65 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(3S,6S,10aS)-3-[3-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 168980561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).