N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide

C27H22ClN5O4 — CID 59409860

About N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide

N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 59409860) has the molecular formula C27H22ClN5O4 and a molecular weight of 515.96 g/mol. Its IUPAC name is N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
• PubChem CID: 59409860
• Molecular Formula: C27H22ClN5O4
• Molecular Weight: 515.96 g/mol
• Exact Mass: 515.14
• IUPAC Name: N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
• SMILES: [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NC[C@@H]4CN(c5ccc(Cl)cn5)C(=O)O4)cc3)nc2c1
• InChI: InChI=1S/C27H22ClN5O4/c1-15(2)21-10-19(29-3)11-22-24(21)37-26(32-22)17-6-4-16(5-7-17)25(34)31-13-20-14-33(27(35)36-20)23-9-8-18(28)12-30-23/h4-12,15,20H,13-14H2,1-2H3,(H,31,34)/t20-/m1/s1
• InChIKey: KONZRRHRXJWITA-HXUWFJFHSA-N
• XLogP: 5.97
• TPSA: 101.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.96
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

The IUPAC name of N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (CID 59409860) is N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.

What is the SMILES notation for N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

The canonical SMILES for N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NC[C@@H]4CN(c5ccc(Cl)cn5)C(=O)O4)cc3)nc2c1.

What is the InChIKey of N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

The InChIKey is KONZRRHRXJWITA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H22ClN5O4/c1-15(2)21-10-19(29-3)11-22-24(21)37-26(32-22)17-6-4-16(5-7-17)25(34)31-13-20-14-33(27(35)36-20)23-9-8-18(28)12-30-23/h4-12,15,20H,13-14H2,1-2H3,(H,31,34)/t20-/m1/s1.

What are the key properties of N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?

N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 515.96 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5R)-3-(5-chloro-2-pyridinyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 59409860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).