3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

C18H13FN4O — CID 5418464

IUPAC3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(/N=C\c4ccccc4F)cnc3c2c1
InChIInChI=1S/C18H13FN4O/c1-11-6-7-15-13(8-11)16-17(22-15)18(24)23(10-20-16)21-9-12-4-2-3-5-14(12)19/h2-10,22H,1H3/b21-9-
InChIKeyCBAZNNGVWADXSW-NKVSQWTQSA-N
MW320.33 g/mol
LogP3.21
Rot. Bonds2

About 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 5418464) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID5418464
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(/N=C\c4ccccc4F)cnc3c2c1
InChIInChI=1S/C18H13FN4O/c1-11-6-7-15-13(8-11)16-17(22-15)18(24)23(10-20-16)21-9-12-4-2-3-5-14(12)19/h2-10,22H,1H3/b21-9-
InChIKeyCBAZNNGVWADXSW-NKVSQWTQSA-N
XLogP3.21
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 813665
8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 5421192
3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 813615
3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 6859243
8-bromo-3-[(E)-[4-(dimethylamino)-2,3,5,6-tetrafluorophenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6882106
3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one
CID 3106031
8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 136764622
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136717929
3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 915720
8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 915110
3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 135603234
8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
CID 914353

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 5418464) is 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2[nH]c3c(=O)n(/N=C\c4ccccc4F)cnc3c2c1.
What is the InChIKey of 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is CBAZNNGVWADXSW-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H13FN4O/c1-11-6-7-15-13(8-11)16-17(22-15)18(24)23(10-20-16)21-9-12-4-2-3-5-14(12)19/h2-10,22H,1H3/b21-9-.
What are the key properties of 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 320.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 5418464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).