2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide

C26H32ClN3O2 — CID 3038506

IUPAC2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21
InChIInChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyINGXCNVWWKKWOO-LJQANCHMSA-N
MW454.01 g/mol
LogP5.38
Rot. Bonds5

About 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide

2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide (PubChem CID 3038506) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide
PubChem CID3038506
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21
InChIInChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyINGXCNVWWKKWOO-LJQANCHMSA-N
XLogP5.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide (CID 3038506) is 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21.
What is the InChIKey of 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide?
The InChIKey is INGXCNVWWKKWOO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1.
What are the key properties of 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide?
2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide has a molecular weight of 454.01 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 3038506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).