[9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine

C16H24FN3O — CID 82251173

IUPAC[9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine
SMILESCN1CCN(C2(CN)CCCOc3c(F)cccc32)CC1
InChIInChI=1S/C16H24FN3O/c1-19-7-9-20(10-8-19)16(12-18)6-3-11-21-15-13(16)4-2-5-14(15)17/h2,4-5H,3,6-12,18H2,1H3
InChIKeyKSXRFWQOGROHAC-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.40
Rot. Bonds2

About [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine

[9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine (PubChem CID 82251173) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine.

Molecular Properties

Compound Name[9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine
PubChem CID82251173
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name[9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine
SMILESCN1CCN(C2(CN)CCCOc3c(F)cccc32)CC1
InChIInChI=1S/C16H24FN3O/c1-19-7-9-20(10-8-19)16(12-18)6-3-11-21-15-13(16)4-2-5-14(15)17/h2,4-5H,3,6-12,18H2,1H3
InChIKeyKSXRFWQOGROHAC-UHFFFAOYSA-N
XLogP1.40
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine with MolForge

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Related Compounds

(8,9-dimethyl-5-morpholin-4-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82250689
9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249833
(8-fluoro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82246679
(5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82241430
2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid
CID 83059146
(7-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82248393
8-fluoro-N,4-dimethyl-2,3-dihydrochromen-4-amine
CID 82606226
[1-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)cyclopropyl]methanamine
CID 117315960
[1-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)cyclohexyl]methanamine
CID 117413291
8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 82229656
[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopentyl]methanamine
CID 117417446
[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)cyclobutyl]methanamine
CID 117346634

Frequently Asked Questions

What is the IUPAC name of [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine?
The IUPAC name of [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine (CID 82251173) is [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine.
What is the SMILES notation for [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine?
The canonical SMILES for [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine is CN1CCN(C2(CN)CCCOc3c(F)cccc32)CC1.
What is the InChIKey of [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine?
The InChIKey is KSXRFWQOGROHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-19-7-9-20(10-8-19)16(12-18)6-3-11-21-15-13(16)4-2-5-14(15)17/h2,4-5H,3,6-12,18H2,1H3.
What are the key properties of [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine?
[9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine has a molecular weight of 293.39 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine is sourced from PubChem (CID 82251173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).