2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide

C26H29N5O3 — CID 135143399

IUPAC2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1=O
InChIInChI=1S/C26H29N5O3/c32-25-2-1-11-31(25)12-13-34-24-15-19(21-16-28-29-17-21)4-6-23(24)26(33)30-22-5-3-18-7-9-27-10-8-20(18)14-22/h3-6,14-17,27H,1-2,7-13H2,(H,28,29)(H,30,33)
InChIKeyKZWVACHOZJSEFF-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.02
Rot. Bonds7

About 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide

2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide (PubChem CID 135143399) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide.

Molecular Properties

Compound Name2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
PubChem CID135143399
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1=O
InChIInChI=1S/C26H29N5O3/c32-25-2-1-11-31(25)12-13-34-24-15-19(21-16-28-29-17-21)4-6-23(24)26(33)30-22-5-3-18-7-9-27-10-8-20(18)14-22/h3-6,14-17,27H,1-2,7-13H2,(H,28,29)(H,30,33)
InChIKeyKZWVACHOZJSEFF-UHFFFAOYSA-N
XLogP3.02
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide?
The IUPAC name of 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide (CID 135143399) is 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide.
What is the SMILES notation for 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide?
The canonical SMILES for 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide is O=C(Nc1ccc2c(c1)CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1=O.
What is the InChIKey of 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide?
The InChIKey is KZWVACHOZJSEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-25-2-1-11-31(25)12-13-34-24-15-19(21-16-28-29-17-21)4-6-23(24)26(33)30-22-5-3-18-7-9-27-10-8-20(18)14-22/h3-6,14-17,27H,1-2,7-13H2,(H,28,29)(H,30,33).
What are the key properties of 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide?
2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide has a molecular weight of 459.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide is sourced from PubChem (CID 135143399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).