N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide

C24H29FN2O3 — CID 26742059

IUPACN-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide
SMILESO=C(N[C@@H]1CN(CC2CC2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C24H29FN2O3/c25-20-9-5-18(6-10-20)16-30-21-11-7-19(8-12-21)24(29)26-22-15-27(14-17-3-4-17)13-1-2-23(22)28/h5-12,17,22-23,28H,1-4,13-16H2,(H,26,29)/t22-,23-/m1/s1
InChIKeyBFMXLCHQFKGVTA-DHIUTWEWSA-N
MW412.51 g/mol
LogP3.37
Rot. Bonds7

About N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide

N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide (PubChem CID 26742059) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide
PubChem CID26742059
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC NameN-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide
SMILESO=C(N[C@@H]1CN(CC2CC2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C24H29FN2O3/c25-20-9-5-18(6-10-20)16-30-21-11-7-19(8-12-21)24(29)26-22-15-27(14-17-3-4-17)13-1-2-23(22)28/h5-12,17,22-23,28H,1-4,13-16H2,(H,26,29)/t22-,23-/m1/s1
InChIKeyBFMXLCHQFKGVTA-DHIUTWEWSA-N
XLogP3.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide?
The IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide (CID 26742059) is N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide.
What is the SMILES notation for N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide?
The canonical SMILES for N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide is O=C(N[C@@H]1CN(CC2CC2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide?
The InChIKey is BFMXLCHQFKGVTA-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H29FN2O3/c25-20-9-5-18(6-10-20)16-30-21-11-7-19(8-12-21)24(29)26-22-15-27(14-17-3-4-17)13-1-2-23(22)28/h5-12,17,22-23,28H,1-4,13-16H2,(H,26,29)/t22-,23-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide?
N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide has a molecular weight of 412.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide is sourced from PubChem (CID 26742059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).