1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine

C33H32FN5O — CID 75367217

IUPAC1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine
SMILESCn1cc(CN(Cc2cn(C)c3ccccc23)C[C@H]2Cn3c(-c4ccc(F)cc4)cnc3CO2)c2ccccc21
InChIInChI=1S/C33H32FN5O/c1-36-16-24(28-7-3-5-9-30(28)36)18-38(19-25-17-37(2)31-10-6-4-8-29(25)31)20-27-21-39-32(15-35-33(39)22-40-27)23-11-13-26(34)14-12-23/h3-17,27H,18-22H2,1-2H3/t27-/m0/s1
InChIKeyCTDJYWVYTKBYDB-MHZLTWQESA-N
MW533.65 g/mol
LogP6.27
Rot. Bonds7

About 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine

1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine (PubChem CID 75367217) has the molecular formula C33H32FN5O and a molecular weight of 533.65 g/mol. Its IUPAC name is 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine
PubChem CID75367217
Molecular FormulaC33H32FN5O
Molecular Weight533.65 g/mol
Exact Mass533.26
IUPAC Name1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine
SMILESCn1cc(CN(Cc2cn(C)c3ccccc23)C[C@H]2Cn3c(-c4ccc(F)cc4)cnc3CO2)c2ccccc21
InChIInChI=1S/C33H32FN5O/c1-36-16-24(28-7-3-5-9-30(28)36)18-38(19-25-17-37(2)31-10-6-4-8-29(25)31)20-27-21-39-32(15-35-33(39)22-40-27)23-11-13-26(34)14-12-23/h3-17,27H,18-22H2,1-2H3/t27-/m0/s1
InChIKeyCTDJYWVYTKBYDB-MHZLTWQESA-N
XLogP6.27
TPSA40.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine?
The IUPAC name of 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine (CID 75367217) is 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine is Cn1cc(CN(Cc2cn(C)c3ccccc23)C[C@H]2Cn3c(-c4ccc(F)cc4)cnc3CO2)c2ccccc21.
What is the InChIKey of 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine?
The InChIKey is CTDJYWVYTKBYDB-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32FN5O/c1-36-16-24(28-7-3-5-9-30(28)36)18-38(19-25-17-37(2)31-10-6-4-8-29(25)31)20-27-21-39-32(15-35-33(39)22-40-27)23-11-13-26(34)14-12-23/h3-17,27H,18-22H2,1-2H3/t27-/m0/s1.
What are the key properties of 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine?
1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine has a molecular weight of 533.65 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis[(1-methylindol-3-yl)methyl]methanamine is sourced from PubChem (CID 75367217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).