2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine

C46H35FN2O3 — CID 169290833

IUPAC2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine
SMILESCOc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(F)cc1)(c1nc(-c2ccccc2)cc(-c2ccccc2)n1)O3
InChIInChI=1S/C46H35FN2O3/c1-45(2)36-18-12-11-17-32(36)41-34-25-39(50-3)40(51-4)26-35(34)43-33(42(41)45)23-24-46(52-43,30-19-21-31(47)22-20-30)44-48-37(28-13-7-5-8-14-28)27-38(49-44)29-15-9-6-10-16-29/h5-27H,1-4H3
InChIKeyMFAIVWDPFOYKRG-UHFFFAOYSA-N
MW682.80 g/mol
LogP10.78
Rot. Bonds6

About 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine

2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine (PubChem CID 169290833) has the molecular formula C46H35FN2O3 and a molecular weight of 682.80 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine
PubChem CID169290833
Molecular FormulaC46H35FN2O3
Molecular Weight682.80 g/mol
Exact Mass682.26
IUPAC Name2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine
SMILESCOc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(F)cc1)(c1nc(-c2ccccc2)cc(-c2ccccc2)n1)O3
InChIInChI=1S/C46H35FN2O3/c1-45(2)36-18-12-11-17-32(36)41-34-25-39(50-3)40(51-4)26-35(34)43-33(42(41)45)23-24-46(52-43,30-19-21-31(47)22-20-30)44-48-37(28-13-7-5-8-14-28)27-38(49-44)29-15-9-6-10-16-29/h5-27H,1-4H3
InChIKeyMFAIVWDPFOYKRG-UHFFFAOYSA-N
XLogP10.78
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine with MolForge

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Related Compounds

2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 169291080
2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169290879
2-[4-[5-(3,5-difluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 169290949
2-[21,21-diethyl-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine
CID 169291009
1-[4-[10,11-dimethoxy-21,21-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]pyrrolidine
CID 167163820
10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 158922454
10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(4-phenylphenyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 168851603
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851647
2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline
CID 169290848
4-[4-(10,11-dimethoxy-21,21-dimethyl-5-quinazolin-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 169290987
4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
CID 66935735
10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 59720333

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine (CID 169290833) is 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine is COc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(F)cc1)(c1nc(-c2ccccc2)cc(-c2ccccc2)n1)O3.
What is the InChIKey of 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine?
The InChIKey is MFAIVWDPFOYKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35FN2O3/c1-45(2)36-18-12-11-17-32(36)41-34-25-39(50-3)40(51-4)26-35(34)43-33(42(41)45)23-24-46(52-43,30-19-21-31(47)22-20-30)44-48-37(28-13-7-5-8-14-28)27-38(49-44)29-15-9-6-10-16-29/h5-27H,1-4H3.
What are the key properties of 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine?
2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine has a molecular weight of 682.80 g/mol, XLogP of 10.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 169290833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).