7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

C41H31FN4O — CID 140952899

IUPAC7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3ccc4c5cc6c(cc5n(-c5ccccn5)c4c3)Oc3ccccc3C6(C)C)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4O/c1-41(2)30-13-4-7-16-36(30)47-37-24-35-29(23-31(37)41)28-19-18-26(22-34(28)46(35)38-17-8-9-20-43-38)39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3/h4-24,39H,1-3H3
InChIKeyVCWJZMZOCSAHHV-UHFFFAOYSA-N
MW614.72 g/mol
LogP10.22
Rot. Bonds4

About 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (PubChem CID 140952899) has the molecular formula C41H31FN4O and a molecular weight of 614.72 g/mol. Its IUPAC name is 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
PubChem CID140952899
Molecular FormulaC41H31FN4O
Molecular Weight614.72 g/mol
Exact Mass614.25
IUPAC Name7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3ccc4c5cc6c(cc5n(-c5ccccn5)c4c3)Oc3ccccc3C6(C)C)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4O/c1-41(2)30-13-4-7-16-36(30)47-37-24-35-29(23-31(37)41)28-19-18-26(22-34(28)46(35)38-17-8-9-20-43-38)39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3/h4-24,39H,1-3H3
InChIKeyVCWJZMZOCSAHHV-UHFFFAOYSA-N
XLogP10.22
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

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CID 11178792
N-(3-tert-butylphenyl)-1-methyl-5-[[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 16064748
6-[[5-[4-(Trifluoromethoxy)phenyl]imidazo[4,5-b]pyrazin-3-yl]methyl]quinoline
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2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
CID 90440786
US11780845, Example 1426
CID 155309903
8-(3-Cyclohexylbenzimidazol-5-yl)-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazine
CID 155810732
10,10-Dimethyl-4-pyridin-2-yl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
CID 11209683
10,10-Dimethyl-4-pyridin-3-yl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
CID 11209684
US20240025892, Example 18
CID 168071190
US20240025892, Example 1
CID 168071202
2-(1H-Indol-3-yl)-6,6-dimethyl-3,4,5,6-tetrahydrobenzo[7,8]chromeno[5,6-d]imidazole
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13,34-Dioxa-1,11,36,46,69-pentaza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide
CID 44583253

Frequently Asked Questions

What is the IUPAC name of 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
The IUPAC name of 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (CID 140952899) is 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.
What is the SMILES notation for 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
The canonical SMILES for 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is Cn1c(-c2cccc(C(F)c3ccc4c5cc6c(cc5n(-c5ccccn5)c4c3)Oc3ccccc3C6(C)C)c2)nc2ccccc21.
What is the InChIKey of 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
The InChIKey is VCWJZMZOCSAHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31FN4O/c1-41(2)30-13-4-7-16-36(30)47-37-24-35-29(23-31(37)41)28-19-18-26(22-34(28)46(35)38-17-8-9-20-43-38)39(42)25-11-10-12-27(21-25)40-44-32-14-5-6-15-33(32)45(40)3/h4-24,39H,1-3H3.
What are the key properties of 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene has a molecular weight of 614.72 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140952899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).