1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide

C29H32FN3O3 — CID 145153997

IUPAC1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide
SMILESNC(=O)C1=NOCc2c1ccc1cc(F)ccc21.c1cc(OC2CC2)ccc1CCCN1CCCC1
InChIInChI=1S/C16H23NO.C13H9FN2O2/c1-2-12-17(11-1)13-3-4-14-5-7-15(8-6-14)18-16-9-10-16;14-8-2-4-9-7(5-8)1-3-10-11(9)6-18-16-12(10)13(15)17/h5-8,16H,1-4,9-13H2;1-5H,6H2,(H2,15,17)
InChIKeyVCARGSUYTMJOOU-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.95
Rot. Bonds7

About 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide

1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide (PubChem CID 145153997) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide
PubChem CID145153997
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide
SMILESNC(=O)C1=NOCc2c1ccc1cc(F)ccc21.c1cc(OC2CC2)ccc1CCCN1CCCC1
InChIInChI=1S/C16H23NO.C13H9FN2O2/c1-2-12-17(11-1)13-3-4-14-5-7-15(8-6-14)18-16-9-10-16;14-8-2-4-9-7(5-8)1-3-10-11(9)6-18-16-12(10)13(15)17/h5-8,16H,1-4,9-13H2;1-5H,6H2,(H2,15,17)
InChIKeyVCARGSUYTMJOOU-UHFFFAOYSA-N
XLogP4.95
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide
CID 144811493
4-[1-[3-(3-cyano-1H-indol-6-yl)propyl]piperidin-4-yl]oxybenzamide
CID 10150811
[4-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24793060
5-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-1H-indole-3-carbonitrile
CID 10193950
3-[4-(4-fluorophenoxy)piperidin-1-yl]propan-1-ol
CID 111381858
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide
CID 144811733
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide
CID 144811839
2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine
CID 144811842
3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 156782432
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide
CID 144811873
3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
CID 156782379
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide?
The IUPAC name of 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide (CID 145153997) is 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide?
The canonical SMILES for 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide is NC(=O)C1=NOCc2c1ccc1cc(F)ccc21.c1cc(OC2CC2)ccc1CCCN1CCCC1.
What is the InChIKey of 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide?
The InChIKey is VCARGSUYTMJOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.C13H9FN2O2/c1-2-12-17(11-1)13-3-4-14-5-7-15(8-6-14)18-16-9-10-16;14-8-2-4-9-7(5-8)1-3-10-11(9)6-18-16-12(10)13(15)17/h5-8,16H,1-4,9-13H2;1-5H,6H2,(H2,15,17).
What are the key properties of 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide?
1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide is sourced from PubChem (CID 145153997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).