2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide

C27H36F3N5O2 — CID 121378953

About 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide

2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide (PubChem CID 121378953) has the molecular formula C27H36F3N5O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
• PubChem CID: 121378953
• Molecular Formula: C27H36F3N5O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.28
• IUPAC Name: 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
• SMILES: CC(C)NCCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CN(CC1CC1)CCO2
• InChI: InChI=1S/C27H36F3N5O2/c1-19(2)31-11-12-35(18-24-22(27(28,29)30)5-4-10-32-24)26(36)15-33-23-6-3-7-25-21(23)17-34(13-14-37-25)16-20-8-9-20/h3-7,10,19-20,31,33H,8-9,11-18H2,1-2H3
• InChIKey: WJGRAJWAQVNVGA-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide?

The IUPAC name of 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide (CID 121378953) is 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide.

What is the SMILES notation for 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide?

The canonical SMILES for 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide is CC(C)NCCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CN(CC1CC1)CCO2.

What is the InChIKey of 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide?

The InChIKey is WJGRAJWAQVNVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O2/c1-19(2)31-11-12-35(18-24-22(27(28,29)30)5-4-10-32-24)26(36)15-33-23-6-3-7-25-21(23)17-34(13-14-37-25)16-20-8-9-20/h3-7,10,19-20,31,33H,8-9,11-18H2,1-2H3.

What are the key properties of 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide?

2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide has a molecular weight of 519.61 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 121378953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).