[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H33FN6O3 — CID 156705257

IUPAC[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(Oc5ccc(F)nc5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33FN6O3/c1-38-31-24(11-21(13-28(31)42-2)33(41)40-17-20-6-9-25(40)30(20)35)37-32(38)27-12-19-5-7-22(43-23-8-10-29(34)36-15-23)14-26(19)39(27)16-18-3-4-18/h5,7-8,10-15,18,20,25,30H,3-4,6,9,16-17,35H2,1-2H3/t20-,25-,30-/m1/s1
InChIKeyVOSGQSSBVIFKEG-FLVRFYSZSA-N
MW580.66 g/mol
LogP5.50
Rot. Bonds7

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 156705257) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID156705257
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(Oc5ccc(F)nc5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33FN6O3/c1-38-31-24(11-21(13-28(31)42-2)33(41)40-17-20-6-9-25(40)30(20)35)37-32(38)27-12-19-5-7-22(43-23-8-10-29(34)36-15-23)14-26(19)39(27)16-18-3-4-18/h5,7-8,10-15,18,20,25,30H,3-4,6,9,16-17,35H2,1-2H3/t20-,25-,30-/m1/s1
InChIKeyVOSGQSSBVIFKEG-FLVRFYSZSA-N
XLogP5.50
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 156705257) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(Oc5ccc(F)nc5)cc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is VOSGQSSBVIFKEG-FLVRFYSZSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-38-31-24(11-21(13-28(31)42-2)33(41)40-17-20-6-9-25(40)30(20)35)37-32(38)27-12-19-5-7-22(43-23-8-10-29(34)36-15-23)14-26(19)39(27)16-18-3-4-18/h5,7-8,10-15,18,20,25,30H,3-4,6,9,16-17,35H2,1-2H3/t20-,25-,30-/m1/s1.
What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 580.66 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 156705257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).