3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one

C20H22FNO4 — CID 172595875

IUPAC3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one
SMILESCCC(CCOC)Oc1cc2c(=O)oc3cc(N)c(C)cc3c2cc1F
InChIInChI=1S/C20H22FNO4/c1-4-12(5-6-24-3)25-19-9-15-13(8-16(19)21)14-7-11(2)17(22)10-18(14)26-20(15)23/h7-10,12H,4-6,22H2,1-3H3
InChIKeyPJDGCHJVHLJWHX-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.17
Rot. Bonds6

About 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one

3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one (PubChem CID 172595875) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one
PubChem CID172595875
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one
SMILESCCC(CCOC)Oc1cc2c(=O)oc3cc(N)c(C)cc3c2cc1F
InChIInChI=1S/C20H22FNO4/c1-4-12(5-6-24-3)25-19-9-15-13(8-16(19)21)14-7-11(2)17(22)10-18(14)26-20(15)23/h7-10,12H,4-6,22H2,1-3H3
InChIKeyPJDGCHJVHLJWHX-UHFFFAOYSA-N
XLogP4.17
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-methoxy-4-(trifluoromethyl)-1H-isochromeno[3,4-f]quinoline-2,6-dione
CID 25017766
Dihydrorhodamine 123
CID 105032
1-(Diethoxyphosphorylamino)benzo[c]chromen-6-one
CID 267209
5-Amino-9-methoxy-3,4-dihydrobenzo[h]chromen-2-one
CID 71598409
3-Amino-6H-dibenzo[b,d]pyran-6-one
CID 249674
8-Amino-4-fluoro-7-prop-1-en-2-ylbenzo[c]chromen-6-one
CID 22625850
8-fluoro-11-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-5-one
CID 58026843
Ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 88991863
methyl 5-amino-2-(3,4-dihydro-2H-chromen-6-yl)-6-[(E)-3-fluorooxy-3-oxoprop-1-enyl]-3-methylbenzoate
CID 145567895
1-[3-(3-Amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443756
1-[3-(3-Amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443757
1-[3-(3-Amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone
CID 155443763

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one?
The IUPAC name of 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one (CID 172595875) is 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one?
The canonical SMILES for 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one is CCC(CCOC)Oc1cc2c(=O)oc3cc(N)c(C)cc3c2cc1F.
What is the InChIKey of 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one?
The InChIKey is PJDGCHJVHLJWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-4-12(5-6-24-3)25-19-9-15-13(8-16(19)21)14-7-11(2)17(22)10-18(14)26-20(15)23/h7-10,12H,4-6,22H2,1-3H3.
What are the key properties of 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one?
3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one has a molecular weight of 359.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-fluoro-8-(1-methoxypentan-3-yloxy)-2-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 172595875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).