3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C38H25FN4O — CID 140951616

IUPAC3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6c7ccccc7oc6c54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(21-25)34(39)24-10-7-12-26(22-24)43-35-28(30-14-8-20-40-38(30)43)18-19-29-27-13-2-5-17-33(27)44-36(29)35/h2-22,34H,1H3
InChIKeyXNXPQPKGSQJKMX-UHFFFAOYSA-N
MW572.64 g/mol
LogP9.69
Rot. Bonds4

About 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 140951616) has the molecular formula C38H25FN4O and a molecular weight of 572.64 g/mol. Its IUPAC name is 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID140951616
Molecular FormulaC38H25FN4O
Molecular Weight572.64 g/mol
Exact Mass572.20
IUPAC Name3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6c7ccccc7oc6c54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(21-25)34(39)24-10-7-12-26(22-24)43-35-28(30-14-8-20-40-38(30)43)18-19-29-27-13-2-5-17-33(27)44-36(29)35/h2-22,34H,1H3
InChIKeyXNXPQPKGSQJKMX-UHFFFAOYSA-N
XLogP9.69
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

2-[5-[[2-Ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155519560
2-[5-[[2-Ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525586
2-[5-[[2-Butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155531970
2-[4-[[2-Butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155535137
2-[5-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155539281
2-[5-[[4-Methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155541169
2-[4-[[2-Ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155550437
2-[4-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553011
2-[5-[[4-Methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553981
2-[4-[[4-Methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155558947
2-[4-[[2-Ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155560093
2-[4-[[4-Methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155560192

Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 140951616) is 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6c7ccccc7oc6c54)c3)c2)nc2ccccc21.
What is the InChIKey of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is XNXPQPKGSQJKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4O/c1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(21-25)34(39)24-10-7-12-26(22-24)43-35-28(30-14-8-20-40-38(30)43)18-19-29-27-13-2-5-17-33(27)44-36(29)35/h2-22,34H,1H3.
What are the key properties of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 572.64 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 140951616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).