(6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile

C24H16FN5O2 — CID 169263927

IUPAC(6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile
SMILESCO/N=C1\c2cc(C#N)ccc2-n2c1nc1cc(NCc3ccc(F)cc3)ccc1c2=O
InChIInChI=1S/C24H16FN5O2/c1-32-29-22-19-10-15(12-26)4-9-21(19)30-23(22)28-20-11-17(7-8-18(20)24(30)31)27-13-14-2-5-16(25)6-3-14/h2-11,27H,13H2,1H3/b29-22+
InChIKeyYXZAUWSTYMBQAZ-QUPMIFSKSA-N
MW425.42 g/mol
LogP3.72
Rot. Bonds4

About (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile

(6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile (PubChem CID 169263927) has the molecular formula C24H16FN5O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile.

Molecular Properties

Compound Name(6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile
PubChem CID169263927
Molecular FormulaC24H16FN5O2
Molecular Weight425.42 g/mol
Exact Mass425.13
IUPAC Name(6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile
SMILESCO/N=C1\c2cc(C#N)ccc2-n2c1nc1cc(NCc3ccc(F)cc3)ccc1c2=O
InChIInChI=1S/C24H16FN5O2/c1-32-29-22-19-10-15(12-26)4-9-21(19)30-23(22)28-20-11-17(7-8-18(20)24(30)31)27-13-14-2-5-16(25)6-3-14/h2-11,27H,13H2,1H3/b29-22+
InChIKeyYXZAUWSTYMBQAZ-QUPMIFSKSA-N
XLogP3.72
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-bromo-6-methoxyiminoindolo[2,1-b]quinazolin-12-one
CID 73348272
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
4-[[(2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)amino]methyl]benzonitrile
CID 23433967
2-(aminomethyl)-6,12-dioxoindolo[2,1-b]quinazoline-8-carbonitrile
CID 169263878
butyl N-[(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)methyl]carbamate
CID 176765563
N-(8-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)-N-[(2-methylpropan-2-yl)oxy]formamide
CID 57298992
N-[(4-fluorophenyl)methyl]-3-methyl-2H-indazol-5-amine
CID 70841013
4-[2-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]ethyl]benzonitrile
CID 159732673
ethyl formate;5-[(4-fluorophenyl)methylamino]-2-piperazin-1-ylbenzonitrile
CID 175384030
4-[3-(2,4-difluorophenyl)-2-methyl-9-oxo-1H-pyrazolo[5,1-b]quinazolin-6-yl]benzonitrile
CID 46215733
4-[(4-amino-3-methylanilino)methyl]benzonitrile
CID 62268769
7-[(4-fluorophenyl)methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 24886668

Frequently Asked Questions

What is the IUPAC name of (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile?
The IUPAC name of (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile (CID 169263927) is (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile.
What is the SMILES notation for (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile?
The canonical SMILES for (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile is CO/N=C1\c2cc(C#N)ccc2-n2c1nc1cc(NCc3ccc(F)cc3)ccc1c2=O.
What is the InChIKey of (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile?
The InChIKey is YXZAUWSTYMBQAZ-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H16FN5O2/c1-32-29-22-19-10-15(12-26)4-9-21(19)30-23(22)28-20-11-17(7-8-18(20)24(30)31)27-13-14-2-5-16(25)6-3-14/h2-11,27H,13H2,1H3/b29-22+.
What are the key properties of (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile?
(6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile has a molecular weight of 425.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-[(4-fluorophenyl)methylamino]-6-methoxyimino-12-oxoindolo[2,1-b]quinazoline-8-carbonitrile is sourced from PubChem (CID 169263927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).