(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide

C13H17FN2O2 — CID 120874231

IUPAC(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
SMILESC[C@@H](N)C(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C13H17FN2O2/c1-8(15)13(17)16-11-6-3-7-18-12-9(11)4-2-5-10(12)14/h2,4-5,8,11H,3,6-7,15H2,1H3,(H,16,17)/t8-,11?/m1/s1
InChIKeyHLRMXXZCKGCVLV-RZZZFEHKSA-N
MW252.29 g/mol
LogP1.50
Rot. Bonds2

About (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide

(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide (PubChem CID 120874231) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
PubChem CID120874231
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
SMILESC[C@@H](N)C(=O)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C13H17FN2O2/c1-8(15)13(17)16-11-6-3-7-18-12-9(11)4-2-5-10(12)14/h2,4-5,8,11H,3,6-7,15H2,1H3,(H,16,17)/t8-,11?/m1/s1
InChIKeyHLRMXXZCKGCVLV-RZZZFEHKSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide
CID 120994184
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
(2R)-2-amino-N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)propanamide
CID 119302149
1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 136570405
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
2-[2-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]benzoic acid
CID 120552754
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
CID 110013281
9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120994186
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
The IUPAC name of (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide (CID 120874231) is (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
The canonical SMILES for (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide is C[C@@H](N)C(=O)NC1CCCOc2c(F)cccc21.
What is the InChIKey of (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
The InChIKey is HLRMXXZCKGCVLV-RZZZFEHKSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-8(15)13(17)16-11-6-3-7-18-12-9(11)4-2-5-10(12)14/h2,4-5,8,11H,3,6-7,15H2,1H3,(H,16,17)/t8-,11?/m1/s1.
What are the key properties of (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide?
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide has a molecular weight of 252.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide is sourced from PubChem (CID 120874231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).