N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine

C17H15FN2O2 — CID 94497182

IUPACN-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine
SMILESFc1ccc2c(c1)[C@@H](Nc1nc3ccccc3o1)CCCO2
InChIInChI=1S/C17H15FN2O2/c18-11-7-8-15-12(10-11)13(5-3-9-21-15)19-17-20-14-4-1-2-6-16(14)22-17/h1-2,4,6-8,10,13H,3,5,9H2,(H,19,20)/t13-/m0/s1
InChIKeyAQBKKLFKBXGHGG-ZDUSSCGKSA-N
MW298.32 g/mol
LogP4.29
Rot. Bonds2

About N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine

N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine (PubChem CID 94497182) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine
PubChem CID94497182
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC NameN-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine
SMILESFc1ccc2c(c1)[C@@H](Nc1nc3ccccc3o1)CCCO2
InChIInChI=1S/C17H15FN2O2/c18-11-7-8-15-12(10-11)13(5-3-9-21-15)19-17-20-14-4-1-2-6-16(14)22-17/h1-2,4,6-8,10,13H,3,5,9H2,(H,19,20)/t13-/m0/s1
InChIKeyAQBKKLFKBXGHGG-ZDUSSCGKSA-N
XLogP4.29
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-1,3-benzoxazol-2-amine
CID 108774312
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
5-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-1,3-benzoxazol-2-amine
CID 108774229
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzoxazol-2-amine
CID 62841030
2-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-3H-quinazolin-4-one
CID 137268379
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-1,3-benzoxazol-2-amine
CID 47053661
4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one
CID 95068270
N-cyclopropyl-6-fluoro-1,3-benzoxazol-2-amine
CID 171996610
N-(2-methyloxolan-3-yl)-1,3-benzoxazol-2-amine
CID 82728937
2-(1,3-dioxoisoindol-2-yl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 94486393
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 108777132
1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(1-phenylethyl)thiourea
CID 71937887

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine (CID 94497182) is N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine is Fc1ccc2c(c1)[C@@H](Nc1nc3ccccc3o1)CCCO2.
What is the InChIKey of N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine?
The InChIKey is AQBKKLFKBXGHGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15FN2O2/c18-11-7-8-15-12(10-11)13(5-3-9-21-15)19-17-20-14-4-1-2-6-16(14)22-17/h1-2,4,6-8,10,13H,3,5,9H2,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine?
N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine has a molecular weight of 298.32 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 94497182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).