N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C69H67FN2O3 — CID 58283005

IUPACN-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C)ccc58)OC(c5ccc(F)cc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1
InChIInChI=1S/C69H67FN2O3/c1-5-6-7-8-46-10-12-47(13-11-46)48-14-16-49(17-15-48)50-18-20-52(21-19-50)67(73)71-57-31-22-51(23-32-57)53-24-36-63-62(44-53)64-59-35-9-45(2)43-61(59)66-60(65(64)68(63,3)4)37-38-69(75-66,54-25-29-56(70)30-26-54)55-27-33-58(34-28-55)72-39-41-74-42-40-72/h9,14-38,43-44,46-47H,5-8,10-13,39-42H2,1-4H3,(H,71,73)
InChIKeyFMISHDAWFNBNTR-UHFFFAOYSA-N
MW991.30 g/mol
LogP17.22
Rot. Bonds12

About N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 58283005) has the molecular formula C69H67FN2O3 and a molecular weight of 991.30 g/mol. Its IUPAC name is N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
PubChem CID58283005
Molecular FormulaC69H67FN2O3
Molecular Weight991.30 g/mol
Exact Mass990.51
IUPAC NameN-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C)ccc58)OC(c5ccc(F)cc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1
InChIInChI=1S/C69H67FN2O3/c1-5-6-7-8-46-10-12-47(13-11-46)48-14-16-49(17-15-48)50-18-20-52(21-19-50)67(73)71-57-31-22-51(23-32-57)53-24-36-63-62(44-53)64-59-35-9-45(2)43-61(59)66-60(65(64)68(63,3)4)37-38-69(75-66,54-25-29-56(70)30-26-54)55-27-33-58(34-28-55)72-39-41-74-42-40-72/h9,14-38,43-44,46-47H,5-8,10-13,39-42H2,1-4H3,(H,71,73)
InChIKeyFMISHDAWFNBNTR-UHFFFAOYSA-N
XLogP17.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.30
LogP ≤ 517.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The IUPAC name of N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 58283005) is N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The canonical SMILES for N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C)ccc58)OC(c5ccc(F)cc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)cc4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The InChIKey is FMISHDAWFNBNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H67FN2O3/c1-5-6-7-8-46-10-12-47(13-11-46)48-14-16-49(17-15-48)50-18-20-52(21-19-50)67(73)71-57-31-22-51(23-32-57)53-24-36-63-62(44-53)64-59-35-9-45(2)43-61(59)66-60(65(64)68(63,3)4)37-38-69(75-66,54-25-29-56(70)30-26-54)55-27-33-58(34-28-55)72-39-41-74-42-40-72/h9,14-38,43-44,46-47H,5-8,10-13,39-42H2,1-4H3,(H,71,73).
What are the key properties of N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 991.30 g/mol, XLogP of 17.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-fluorophenyl)-10,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaen-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 58283005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).