CID 67129175

C27H24FN3NaO5 — CID 67129175

IUPAC—
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O.[Na]
InChIInChI=1S/C27H24FN3O5.Na/c1-3-33-27-30-20-10-7-16(28)11-23(20)31(27)22-6-4-5-18-21(13-35-26(18)22)29-17-8-9-19-24(12-17)34-14-25(19)36-15(2)32;/h4-12,21,25,29H,3,13-14H2,1-2H3;/t21-,25-;/m1./s1
InChIKeyFKZQIMBLHDWXIW-UPWLLONGSA-N
MW512.49 g/mol
LogP4.72
Rot. Bonds6

About CID 67129175

CID 67129175 (PubChem CID 67129175) has the molecular formula C27H24FN3NaO5 and a molecular weight of 512.49 g/mol.

Molecular Properties

Compound NameCID 67129175
PubChem CID67129175
Molecular FormulaC27H24FN3NaO5
Molecular Weight512.49 g/mol
Exact Mass512.16
IUPAC Name—
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O.[Na]
InChIInChI=1S/C27H24FN3O5.Na/c1-3-33-27-30-20-10-7-16(28)11-23(20)31(27)22-6-4-5-18-21(13-35-26(18)22)29-17-8-9-19-24(12-17)34-14-25(19)36-15(2)32;/h4-12,21,25,29H,3,13-14H2,1-2H3;/t21-,25-;/m1./s1
InChIKeyFKZQIMBLHDWXIW-UPWLLONGSA-N
XLogP4.72
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-[[7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
CID 91158412
1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
CID 91242317
[(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91030783
sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67129121
2-[6-[[7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]-N-oxoacetamide
CID 91590727
methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77185014
2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
CID 67129452
2-[(3S)-6-[[(3S)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 88549141
2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
CID 67129458
sodium 2-[(3S)-6-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67129245
2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77184953
methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667701

Frequently Asked Questions

What is the IUPAC name of CID 67129175?
The IUPAC name of CID 67129175 (CID 67129175) is not available.
What is the SMILES notation for CID 67129175?
The canonical SMILES for CID 67129175 is CCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O.[Na].
What is the InChIKey of CID 67129175?
The InChIKey is FKZQIMBLHDWXIW-UPWLLONGSA-N. The full InChI is InChI=1S/C27H24FN3O5.Na/c1-3-33-27-30-20-10-7-16(28)11-23(20)31(27)22-6-4-5-18-21(13-35-26(18)22)29-17-8-9-19-24(12-17)34-14-25(19)36-15(2)32;/h4-12,21,25,29H,3,13-14H2,1-2H3;/t21-,25-;/m1./s1.
What are the key properties of CID 67129175?
CID 67129175 has a molecular weight of 512.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67129175 is sourced from PubChem (CID 67129175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).