(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide

C26H33FN4O4 — CID 26742158

IUPAC(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide
SMILESO=C(N[C@@H]1CN(C(=O)Nc2ccc(F)cc2)CCC[C@H]1O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C26H33FN4O4/c27-20-7-9-21(10-8-20)28-26(34)31-15-3-4-24(32)23(18-31)29-25(33)19-5-11-22(12-6-19)35-17-16-30-13-1-2-14-30/h5-12,23-24,32H,1-4,13-18H2,(H,28,34)(H,29,33)/t23-,24-/m1/s1
InChIKeyQWBORDAUDJRICP-DNQXCXABSA-N
MW484.57 g/mol
LogP3.09
Rot. Bonds7

About (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide

(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide (PubChem CID 26742158) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide
PubChem CID26742158
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide
SMILESO=C(N[C@@H]1CN(C(=O)Nc2ccc(F)cc2)CCC[C@H]1O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C26H33FN4O4/c27-20-7-9-21(10-8-20)28-26(34)31-15-3-4-24(32)23(18-31)29-25(33)19-5-11-22(12-6-19)35-17-16-30-13-1-2-14-30/h5-12,23-24,32H,1-4,13-18H2,(H,28,34)(H,29,33)/t23-,24-/m1/s1
InChIKeyQWBORDAUDJRICP-DNQXCXABSA-N
XLogP3.09
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide?
The IUPAC name of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide (CID 26742158) is (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide?
The canonical SMILES for (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide is O=C(N[C@@H]1CN(C(=O)Nc2ccc(F)cc2)CCC[C@H]1O)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide?
The InChIKey is QWBORDAUDJRICP-DNQXCXABSA-N. The full InChI is InChI=1S/C26H33FN4O4/c27-20-7-9-21(10-8-20)28-26(34)31-15-3-4-24(32)23(18-31)29-25(33)19-5-11-22(12-6-19)35-17-16-30-13-1-2-14-30/h5-12,23-24,32H,1-4,13-18H2,(H,28,34)(H,29,33)/t23-,24-/m1/s1.
What are the key properties of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide?
(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]azepane-1-carboxamide is sourced from PubChem (CID 26742158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).