[[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

C34H36FN4O6P — CID 168982641

IUPAC[[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
SMILESN#C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=O)c4ccc5ccc(C(F)P(=O)(O)O)cc5c4)C(=O)N32)C[C@@H]1c1ccccc1
InChIInChI=1S/C34H36FN4O6P/c35-31(46(43,44)45)23-12-10-21-11-13-24(17-25(21)16-23)32(40)37-29-9-5-4-8-27-14-15-30(39(27)33(29)41)34(42)38-19-26(18-36)28(20-38)22-6-2-1-3-7-22/h1-3,6-7,10-13,16-17,26-31H,4-5,8-9,14-15,19-20H2,(H,37,40)(H2,43,44,45)/t26-,27-,28+,29?,30-,31?/m0/s1
InChIKeyDSCGWJMIYOIDKR-MUVAXPKFSA-N
MW646.66 g/mol
LogP4.78
Rot. Bonds6

About [[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

[[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 (PubChem CID 168982641) has the molecular formula C34H36FN4O6P and a molecular weight of 646.66 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID168982641
Molecular FormulaC34H36FN4O6P
Molecular Weight646.66 g/mol
Exact Mass646.24
IUPAC Name[[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
SMILESN#C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=O)c4ccc5ccc(C(F)P(=O)(O)O)cc5c4)C(=O)N32)C[C@@H]1c1ccccc1
InChIInChI=1S/C34H36FN4O6P/c35-31(46(43,44)45)23-12-10-21-11-13-24(17-25(21)16-23)32(40)37-29-9-5-4-8-27-14-15-30(39(27)33(29)41)34(42)38-19-26(18-36)28(20-38)22-6-2-1-3-7-22/h1-3,6-7,10-13,16-17,26-31H,4-5,8-9,14-15,19-20H2,(H,37,40)(H2,43,44,45)/t26-,27-,28+,29?,30-,31?/m0/s1
InChIKeyDSCGWJMIYOIDKR-MUVAXPKFSA-N
XLogP4.78
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.66
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is N#C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC(NC(=O)c4ccc5ccc(C(F)P(=O)(O)O)cc5c4)C(=O)N32)C[C@@H]1c1ccccc1.
What is the InChIKey of [[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?
The InChIKey is DSCGWJMIYOIDKR-MUVAXPKFSA-N. The full InChI is InChI=1S/C34H36FN4O6P/c35-31(46(43,44)45)23-12-10-21-11-13-24(17-25(21)16-23)32(40)37-29-9-5-4-8-27-14-15-30(39(27)33(29)41)34(42)38-19-26(18-36)28(20-38)22-6-2-1-3-7-22/h1-3,6-7,10-13,16-17,26-31H,4-5,8-9,14-15,19-20H2,(H,37,40)(H2,43,44,45)/t26-,27-,28+,29?,30-,31?/m0/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 646.66 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 168982641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).