(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine

C37H41FN2O3 — CID 158365159

IUPAC(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
SMILESCCCCCc1ccc(F)c([C@]2(C)COCC(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)=N2)c1
InChIInChI=1S/C37H41FN2O3/c1-5-6-8-11-27-14-23-34(38)33(24-27)36(2)26-43-25-35(39-36)40-37(28-12-9-7-10-13-28,29-15-19-31(41-3)20-16-29)30-17-21-32(42-4)22-18-30/h7,9-10,12-24H,5-6,8,11,25-26H2,1-4H3,(H,39,40)/t36-/m0/s1
InChIKeyGTYDWTAUFVLDEF-BHVANESWSA-N
MW580.74 g/mol
LogP7.80
Rot. Bonds11

About (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine

(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 158365159) has the molecular formula C37H41FN2O3 and a molecular weight of 580.74 g/mol. Its IUPAC name is (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID158365159
Molecular FormulaC37H41FN2O3
Molecular Weight580.74 g/mol
Exact Mass580.31
IUPAC Name(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
SMILESCCCCCc1ccc(F)c([C@]2(C)COCC(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)=N2)c1
InChIInChI=1S/C37H41FN2O3/c1-5-6-8-11-27-14-23-34(38)33(24-27)36(2)26-43-25-35(39-36)40-37(28-12-9-7-10-13-28,29-15-19-31(41-3)20-16-29)30-17-21-32(42-4)22-18-30/h7,9-10,12-24H,5-6,8,11,25-26H2,1-4H3,(H,39,40)/t36-/m0/s1
InChIKeyGTYDWTAUFVLDEF-BHVANESWSA-N
XLogP7.80
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine (CID 158365159) is (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine is CCCCCc1ccc(F)c([C@]2(C)COCC(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)=N2)c1.
What is the InChIKey of (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is GTYDWTAUFVLDEF-BHVANESWSA-N. The full InChI is InChI=1S/C37H41FN2O3/c1-5-6-8-11-27-14-23-34(38)33(24-27)36(2)26-43-25-35(39-36)40-37(28-12-9-7-10-13-28,29-15-19-31(41-3)20-16-29)30-17-21-32(42-4)22-18-30/h7,9-10,12-24H,5-6,8,11,25-26H2,1-4H3,(H,39,40)/t36-/m0/s1.
What are the key properties of (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine?
(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 580.74 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 158365159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).