N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine

C25H32FN7O2 — CID 144711119

IUPACN-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine
SMILESC=N/C(=C\C(=N/COc1cc2cc(C)[nH]c2cc1F)N1CCN(C)CC1)Nc1cc(C(C)C)no1
InChIInChI=1S/C25H32FN7O2/c1-16(2)20-13-25(35-31-20)30-23(27-4)14-24(33-8-6-32(5)7-9-33)28-15-34-22-11-18-10-17(3)29-21(18)12-19(22)26/h10-14,16,29-30H,4,6-9,15H2,1-3,5H3/b23-14+,28-24+
InChIKeyBVLJNCIHMANYAQ-NTPGNNNYSA-N
MW481.58 g/mol
LogP4.36
Rot. Bonds8

About N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine

N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine (PubChem CID 144711119) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine
PubChem CID144711119
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC NameN-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine
SMILESC=N/C(=C\C(=N/COc1cc2cc(C)[nH]c2cc1F)N1CCN(C)CC1)Nc1cc(C(C)C)no1
InChIInChI=1S/C25H32FN7O2/c1-16(2)20-13-25(35-31-20)30-23(27-4)14-24(33-8-6-32(5)7-9-33)28-15-34-22-11-18-10-17(3)29-21(18)12-19(22)26/h10-14,16,29-30H,4,6-9,15H2,1-3,5H3/b23-14+,28-24+
InChIKeyBVLJNCIHMANYAQ-NTPGNNNYSA-N
XLogP4.36
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine?
The IUPAC name of N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine (CID 144711119) is N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine.
What is the SMILES notation for N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine?
The canonical SMILES for N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine is C=N/C(=C\C(=N/COc1cc2cc(C)[nH]c2cc1F)N1CCN(C)CC1)Nc1cc(C(C)C)no1.
What is the InChIKey of N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine?
The InChIKey is BVLJNCIHMANYAQ-NTPGNNNYSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-16(2)20-13-25(35-31-20)30-23(27-4)14-24(33-8-6-32(5)7-9-33)28-15-34-22-11-18-10-17(3)29-21(18)12-19(22)26/h10-14,16,29-30H,4,6-9,15H2,1-3,5H3/b23-14+,28-24+.
What are the key properties of N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine?
N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine has a molecular weight of 481.58 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3E)-3-[(6-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-3-propan-2-yl-1,2-oxazol-5-amine is sourced from PubChem (CID 144711119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).