N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H19FN2O3 — CID 124860896

IUPACN-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCCOc2c(F)cccc21)c1noc2c1CCCC2
InChIInChI=1S/C18H19FN2O3/c19-13-7-3-6-11-14(8-4-10-23-17(11)13)20-18(22)16-12-5-1-2-9-15(12)24-21-16/h3,6-7,14H,1-2,4-5,8-10H2,(H,20,22)/t14-/m1/s1
InChIKeyFBOQSUIIAKJLEV-CQSZACIVSA-N
MW330.36 g/mol
LogP3.34
Rot. Bonds2

About N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 124860896) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID124860896
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC NameN-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCCOc2c(F)cccc21)c1noc2c1CCCC2
InChIInChI=1S/C18H19FN2O3/c19-13-7-3-6-11-14(8-4-10-23-17(11)13)20-18(22)16-12-5-1-2-9-15(12)24-21-16/h3,6-7,14H,1-2,4-5,8-10H2,(H,20,22)/t14-/m1/s1
InChIKeyFBOQSUIIAKJLEV-CQSZACIVSA-N
XLogP3.34
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 59159975
N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 71931590
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110013234
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183
3-amino-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 167845509
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide
CID 120994184
2-[2-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]benzoic acid
CID 120552754

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 124860896) is N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(N[C@@H]1CCCOc2c(F)cccc21)c1noc2c1CCCC2.
What is the InChIKey of N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is FBOQSUIIAKJLEV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-13-7-3-6-11-14(8-4-10-23-17(11)13)20-18(22)16-12-5-1-2-9-15(12)24-21-16/h3,6-7,14H,1-2,4-5,8-10H2,(H,20,22)/t14-/m1/s1.
What are the key properties of N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 330.36 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 124860896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).