N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide

C28H35ClN6O3S — CID 57388832

About N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 57388832) has the molecular formula C28H35ClN6O3S and a molecular weight of 571.15 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 57388832
• Molecular Formula: C28H35ClN6O3S
• Molecular Weight: 571.15 g/mol
• Exact Mass: 570.22
• IUPAC Name: N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide
• SMILES: CN(C)Cc1nc2c(c(N3CCOc4ccc(-c5cnc(Cl)c(NS(C)(=O)=O)c5)cc4C3)n1)CC(C)(C)CC2
• InChI: InChI=1S/C28H35ClN6O3S/c1-28(2)9-8-22-21(14-28)27(32-25(31-22)17-34(3)4)35-10-11-38-24-7-6-18(12-20(24)16-35)19-13-23(26(29)30-15-19)33-39(5,36)37/h6-7,12-13,15,33H,8-11,14,16-17H2,1-5H3
• InChIKey: CENIJPCVEIHXPJ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.15
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide (CID 57388832) is N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide is CN(C)Cc1nc2c(c(N3CCOc4ccc(-c5cnc(Cl)c(NS(C)(=O)=O)c5)cc4C3)n1)CC(C)(C)CC2.

What is the InChIKey of N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is CENIJPCVEIHXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O3S/c1-28(2)9-8-22-21(14-28)27(32-25(31-22)17-34(3)4)35-10-11-38-24-7-6-18(12-20(24)16-35)19-13-23(26(29)30-15-19)33-39(5,36)37/h6-7,12-13,15,33H,8-11,14,16-17H2,1-5H3.

What are the key properties of N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide?

N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 571.15 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 57388832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).