2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde

C33H40F2N3O6P — CID 168980747

IUPAC2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde
SMILESNC(=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1.O=C1CCCCCC2CCCN12.O=CN1CCC(c2ccccc2)C1
InChIInChI=1S/C12H10F2NO4P.C11H13NO.C10H17NO/c13-12(14,20(17,18)19)10-4-3-7-1-2-8(11(15)16)5-9(7)6-10;13-9-12-7-6-11(8-12)10-4-2-1-3-5-10;12-10-7-3-1-2-5-9-6-4-8-11(9)10/h1-6H,(H2,15,16)(H2,17,18,19);1-5,9,11H,6-8H2;9H,1-8H2
InChIKeyOVIFHXSCNAGLLR-UHFFFAOYSA-N
MW643.67 g/mol
LogP5.74
Rot. Bonds5

About 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde

2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde (PubChem CID 168980747) has the molecular formula C33H40F2N3O6P and a molecular weight of 643.67 g/mol. Its IUPAC name is 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde
PubChem CID168980747
Molecular FormulaC33H40F2N3O6P
Molecular Weight643.67 g/mol
Exact Mass643.26
IUPAC Name2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde
SMILESNC(=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1.O=C1CCCCCC2CCCN12.O=CN1CCC(c2ccccc2)C1
InChIInChI=1S/C12H10F2NO4P.C11H13NO.C10H17NO/c13-12(14,20(17,18)19)10-4-3-7-1-2-8(11(15)16)5-9(7)6-10;13-9-12-7-6-11(8-12)10-4-2-1-3-5-10;12-10-7-3-1-2-5-9-6-4-8-11(9)10/h1-6H,(H2,15,16)(H2,17,18,19);1-5,9,11H,6-8H2;9H,1-8H2
InChIKeyOVIFHXSCNAGLLR-UHFFFAOYSA-N
XLogP5.74
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde?
The IUPAC name of 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde (CID 168980747) is 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde is NC(=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1.O=C1CCCCCC2CCCN12.O=CN1CCC(c2ccccc2)C1.
What is the InChIKey of 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde?
The InChIKey is OVIFHXSCNAGLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2NO4P.C11H13NO.C10H17NO/c13-12(14,20(17,18)19)10-4-3-7-1-2-8(11(15)16)5-9(7)6-10;13-9-12-7-6-11(8-12)10-4-2-1-3-5-10;12-10-7-3-1-2-5-9-6-4-8-11(9)10/h1-6H,(H2,15,16)(H2,17,18,19);1-5,9,11H,6-8H2;9H,1-8H2.
What are the key properties of 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde?
2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde has a molecular weight of 643.67 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one;[(7-carbamoylnaphthalen-2-yl)-difluoromethyl]phosphonic acid;3-phenylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 168980747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).