4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H21ClN4O2 — CID 58600740

About 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600740) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 58600740
• Molecular Formula: C22H21ClN4O2
• Molecular Weight: 408.89 g/mol
• Exact Mass: 408.14
• IUPAC Name: 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2Cl)cn1
• InChI: InChI=1S/C22H21ClN4O2/c1-14(2)18-9-8-15(13-25-18)26-22(28)16-5-3-7-19-20(16)29-12-11-27(19)21-17(23)6-4-10-24-21/h3-10,13-14H,11-12H2,1-2H3,(H,26,28)
• InChIKey: SANLDKJMYOTPOR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.89
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600740) is 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC(C)c1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2Cl)cn1.

What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is SANLDKJMYOTPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-14(2)18-9-8-15(13-25-18)26-22(28)16-5-3-7-19-20(16)29-12-11-27(19)21-17(23)6-4-10-24-21/h3-10,13-14H,11-12H2,1-2H3,(H,26,28).

What are the key properties of 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).