4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine

C38H52F2N4O2 — CID 57333308

IUPAC4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
SMILESCC1(C)[C@H]2C[C@@H]3N(Cc4ccc(F)cc4)[C@@H]4C[C@H](N2Cc2ccc(F)cc2)[C@]1(CN1CCOCC1)[C@@]3(CN1CCOCC1)C4(C)C
InChIInChI=1S/C38H52F2N4O2/c1-35(2)31-21-34-38(26-42-15-19-46-20-16-42)36(3,4)32(44(34)24-28-7-11-30(40)12-8-28)22-33(37(35,38)25-41-13-17-45-18-14-41)43(31)23-27-5-9-29(39)10-6-27/h5-12,31-34H,13-26H2,1-4H3/t31-,32-,33+,34+,37-,38+/m1/s1
InChIKeyTZDUNWSAUKPXEU-MLLBIVPASA-N
MW634.86 g/mol
LogP5.27
Rot. Bonds8

About 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine

4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine (PubChem CID 57333308) has the molecular formula C38H52F2N4O2 and a molecular weight of 634.86 g/mol. Its IUPAC name is 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
PubChem CID57333308
Molecular FormulaC38H52F2N4O2
Molecular Weight634.86 g/mol
Exact Mass634.41
IUPAC Name4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
SMILESCC1(C)[C@H]2C[C@@H]3N(Cc4ccc(F)cc4)[C@@H]4C[C@H](N2Cc2ccc(F)cc2)[C@]1(CN1CCOCC1)[C@@]3(CN1CCOCC1)C4(C)C
InChIInChI=1S/C38H52F2N4O2/c1-35(2)31-21-34-38(26-42-15-19-46-20-16-42)36(3,4)32(44(34)24-28-7-11-30(40)12-8-28)22-33(37(35,38)25-41-13-17-45-18-14-41)43(31)23-27-5-9-29(39)10-6-27/h5-12,31-34H,13-26H2,1-4H3/t31-,32-,33+,34+,37-,38+/m1/s1
InChIKeyTZDUNWSAUKPXEU-MLLBIVPASA-N
XLogP5.27
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine with MolForge

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Related Compounds

4-[[2,6-bis[(4-methoxyphenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
CID 76514062
perchloric acid;4-[[(1R,3S,5R,7S,8S,9R)-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-bis[[4-(trifluoromethyl)phenyl]methyl]-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
CID 57333733
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
4-[2-(4-fluorophenyl)ethyl]morpholine
CID 100965302
methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070701
4-[[4-(2,2-dimethylpropyl)phenyl]methyl]morpholine
CID 59743834
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-[4-[(4-fluorophenyl)methyl]morpholin-2-yl]ethanamine
CID 81491103
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine?
The IUPAC name of 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine (CID 57333308) is 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine?
The canonical SMILES for 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine is CC1(C)[C@H]2C[C@@H]3N(Cc4ccc(F)cc4)[C@@H]4C[C@H](N2Cc2ccc(F)cc2)[C@]1(CN1CCOCC1)[C@@]3(CN1CCOCC1)C4(C)C.
What is the InChIKey of 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine?
The InChIKey is TZDUNWSAUKPXEU-MLLBIVPASA-N. The full InChI is InChI=1S/C38H52F2N4O2/c1-35(2)31-21-34-38(26-42-15-19-46-20-16-42)36(3,4)32(44(34)24-28-7-11-30(40)12-8-28)22-33(37(35,38)25-41-13-17-45-18-14-41)43(31)23-27-5-9-29(39)10-6-27/h5-12,31-34H,13-26H2,1-4H3/t31-,32-,33+,34+,37-,38+/m1/s1.
What are the key properties of 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine?
4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine has a molecular weight of 634.86 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine is sourced from PubChem (CID 57333308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).