(1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C30H31F2N5O3 — CID 134387343

IUPAC(1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=N/C(=N\C=C(/C)c1ccc2nc3n(c2c1)[C@@H](c1ccccc1OC(F)F)CC3)N1C[C@H]2CC[C@@H](C1)C2C(=O)O
InChIInChI=1S/C30H31F2N5O3/c1-17(14-34-30(33-2)36-15-19-7-8-20(16-36)27(19)28(38)39)18-9-10-22-24(13-18)37-23(11-12-26(37)35-22)21-5-3-4-6-25(21)40-29(31)32/h3-6,9-10,13-14,19-20,23,27,29H,2,7-8,11-12,15-16H2,1H3,(H,38,39)/b17-14+,34-30+/t19-,20+,23-,27?/m1/s1
InChIKeyKSCFXPRWFBKYNE-LGUYVQGISA-N
MW547.61 g/mol
LogP5.63
Rot. Bonds6

About (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 134387343) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID134387343
Molecular FormulaC30H31F2N5O3
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name(1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=N/C(=N\C=C(/C)c1ccc2nc3n(c2c1)[C@@H](c1ccccc1OC(F)F)CC3)N1C[C@H]2CC[C@@H](C1)C2C(=O)O
InChIInChI=1S/C30H31F2N5O3/c1-17(14-34-30(33-2)36-15-19-7-8-20(16-36)27(19)28(38)39)18-9-10-22-24(13-18)37-23(11-12-26(37)35-22)21-5-3-4-6-25(21)40-29(31)32/h3-6,9-10,13-14,19-20,23,27,29H,2,7-8,11-12,15-16H2,1H3,(H,38,39)/b17-14+,34-30+/t19-,20+,23-,27?/m1/s1
InChIKeyKSCFXPRWFBKYNE-LGUYVQGISA-N
XLogP5.63
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 134387343) is (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is C=N/C(=N\C=C(/C)c1ccc2nc3n(c2c1)[C@@H](c1ccccc1OC(F)F)CC3)N1C[C@H]2CC[C@@H](C1)C2C(=O)O.
What is the InChIKey of (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is KSCFXPRWFBKYNE-LGUYVQGISA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-17(14-34-30(33-2)36-15-19-7-8-20(16-36)27(19)28(38)39)18-9-10-22-24(13-18)37-23(11-12-26(37)35-22)21-5-3-4-6-25(21)40-29(31)32/h3-6,9-10,13-14,19-20,23,27,29H,2,7-8,11-12,15-16H2,1H3,(H,38,39)/b17-14+,34-30+/t19-,20+,23-,27?/m1/s1.
What are the key properties of (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 547.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[N'-[(E)-2-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]prop-1-enyl]-N-methylidenecarbamimidoyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 134387343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).