N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine

C19H16FN3O2 — CID 102156098

IUPACN-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CCc1c(Nc3cccc(F)c3)ncnc1O2
InChIInChI=1S/C19H16FN3O2/c1-24-15-6-8-17-12(9-15)5-7-16-18(21-11-22-19(16)25-17)23-14-4-2-3-13(20)10-14/h2-4,6,8-11H,5,7H2,1H3,(H,21,22,23)
InChIKeyFSRGOAJJUYFIPG-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.26
Rot. Bonds3

About N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine

N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine (PubChem CID 102156098) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine
PubChem CID102156098
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC NameN-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc2c(c1)CCc1c(Nc3cccc(F)c3)ncnc1O2
InChIInChI=1S/C19H16FN3O2/c1-24-15-6-8-17-12(9-15)5-7-16-18(21-11-22-19(16)25-17)23-14-4-2-3-13(20)10-14/h2-4,6,8-11H,5,7H2,1H3,(H,21,22,23)
InChIKeyFSRGOAJJUYFIPG-UHFFFAOYSA-N
XLogP4.26
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,5-difluorophenyl)-6-N-(3-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22543980
N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102184
4-N-(3-fluorophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80761354
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538
5-fluoro-N-(3-methoxyphenyl)quinazolin-4-amine
CID 141103872
N-(3-fluorophenyl)-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79367397
N-(3-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20924757
4-N-(3-fluorophenyl)-6-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878355
N-(3-fluorophenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79239496
6-N-(3-methoxyphenyl)-4-N,4-N-dimethylpyrimidine-4,5,6-triamine
CID 22543827
3-fluoro-N-[3-(4-methoxyphenoxy)propyl]aniline
CID 82096015

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine (CID 102156098) is N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine is COc1ccc2c(c1)CCc1c(Nc3cccc(F)c3)ncnc1O2.
What is the InChIKey of N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine?
The InChIKey is FSRGOAJJUYFIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-24-15-6-8-17-12(9-15)5-7-16-18(21-11-22-19(16)25-17)23-14-4-2-3-13(20)10-14/h2-4,6,8-11H,5,7H2,1H3,(H,21,22,23).
What are the key properties of N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine?
N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine has a molecular weight of 337.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 102156098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).