9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide

C20H27FN2O2 — CID 120994186

IUPAC9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NC1CCCOc3c(F)cccc31)C2
InChIInChI=1S/C20H27FN2O2/c21-16-7-2-6-15-17(8-3-9-25-19(15)16)23-20(24)14-10-12-4-1-5-13(11-14)18(12)22/h2,6-7,12-14,17-18H,1,3-5,8-11,22H2,(H,23,24)
InChIKeySUNVFGJOICZAOT-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.31
Rot. Bonds2

About 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120994186) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120994186
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NC1CCCOc3c(F)cccc31)C2
InChIInChI=1S/C20H27FN2O2/c21-16-7-2-6-15-17(8-3-9-25-19(15)16)23-20(24)14-10-12-4-1-5-13(11-14)18(12)22/h2,6-7,12-14,17-18H,1,3-5,8-11,22H2,(H,23,24)
InChIKeySUNVFGJOICZAOT-UHFFFAOYSA-N
XLogP3.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
(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
(2S,3R)-N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide
CID 125139481
9-amino-N-[2-(2,6-difluorophenyl)cyclopropyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120990096
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
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
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide
CID 120994184
9-amino-N-(2,3-dihydro-1,4-benzodioxin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120986921

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide (CID 120994186) is 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide is NC1C2CCCC1CC(C(=O)NC1CCCOc3c(F)cccc31)C2.
What is the InChIKey of 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is SUNVFGJOICZAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-16-7-2-6-15-17(8-3-9-25-19(15)16)23-20(24)14-10-12-4-1-5-13(11-14)18(12)22/h2,6-7,12-14,17-18H,1,3-5,8-11,22H2,(H,23,24).
What are the key properties of 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120994186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).