N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C16H21FN2O3 — CID 110013234

IUPACN-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCOc2c(F)cccc21)N1CCCC1CO
InChIInChI=1S/C16H21FN2O3/c17-13-6-1-5-12-14(7-3-9-22-15(12)13)18-16(21)19-8-2-4-11(19)10-20/h1,5-6,11,14,20H,2-4,7-10H2,(H,18,21)
InChIKeyOKNJOCWJWLSYDF-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.21
Rot. Bonds2

About N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 110013234) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID110013234
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC NameN-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCOc2c(F)cccc21)N1CCCC1CO
InChIInChI=1S/C16H21FN2O3/c17-13-6-1-5-12-14(7-3-9-22-15(12)13)18-16(21)19-8-2-4-11(19)10-20/h1,5-6,11,14,20H,2-4,7-10H2,(H,18,21)
InChIKeyOKNJOCWJWLSYDF-UHFFFAOYSA-N
XLogP2.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.21
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-[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)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122009406
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea
CID 110013273
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 136570405
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183
(2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide
CID 125139482

Frequently Asked Questions

What is the IUPAC name of N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 110013234) is N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(NC1CCCOc2c(F)cccc21)N1CCCC1CO.
What is the InChIKey of N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is OKNJOCWJWLSYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c17-13-6-1-5-12-14(7-3-9-22-15(12)13)18-16(21)19-8-2-4-11(19)10-20/h1,5-6,11,14,20H,2-4,7-10H2,(H,18,21).
What are the key properties of N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 308.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 110013234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).