N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

C26H27FN4O2 — CID 71557331

IUPACN-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O2/c1-17-14-31(16-28-17)22-12-9-19(13-24(22)32-3)25-21-5-4-6-23(26(21)33-29-25)30(2)15-18-7-10-20(27)11-8-18/h7-14,16,23H,4-6,15H2,1-3H3
InChIKeyGSVDNDMMECMQNQ-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.49
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (PubChem CID 71557331) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
PubChem CID71557331
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O2/c1-17-14-31(16-28-17)22-12-9-19(13-24(22)32-3)25-21-5-4-6-23(26(21)33-29-25)30(2)15-18-7-10-20(27)11-8-18/h7-14,16,23H,4-6,15H2,1-3H3
InChIKeyGSVDNDMMECMQNQ-UHFFFAOYSA-N
XLogP5.49
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (CID 71557331) is N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The InChIKey is GSVDNDMMECMQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-17-14-31(16-28-17)22-12-9-19(13-24(22)32-3)25-21-5-4-6-23(26(21)33-29-25)30(2)15-18-7-10-20(27)11-8-18/h7-14,16,23H,4-6,15H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine has a molecular weight of 446.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is sourced from PubChem (CID 71557331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).