1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine

C29H33N5OS — CID 59586117

IUPAC1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc2c(c(N3CCOc4ccc(-c5ccc6scnc6c5)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C29H33N5OS/c1-29(2)10-9-23-22(15-29)28(32-27(31-23)17-33(3)4)34-11-12-35-25-7-5-19(13-21(25)16-34)20-6-8-26-24(14-20)30-18-36-26/h5-8,13-14,18H,9-12,15-17H2,1-4H3
InChIKeyUKDHCYVEJCSPRR-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.73
Rot. Bonds4

About 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine

1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine (PubChem CID 59586117) has the molecular formula C29H33N5OS and a molecular weight of 499.68 g/mol. Its IUPAC name is 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
PubChem CID59586117
Molecular FormulaC29H33N5OS
Molecular Weight499.68 g/mol
Exact Mass499.24
IUPAC Name1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc2c(c(N3CCOc4ccc(-c5ccc6scnc6c5)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C29H33N5OS/c1-29(2)10-9-23-22(15-29)28(32-27(31-23)17-33(3)4)34-11-12-35-25-7-5-19(13-21(25)16-34)20-6-8-26-24(14-20)30-18-36-26/h5-8,13-14,18H,9-12,15-17H2,1-4H3
InChIKeyUKDHCYVEJCSPRR-UHFFFAOYSA-N
XLogP5.73
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine (CID 59586117) is 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1nc2c(c(N3CCOc4ccc(-c5ccc6scnc6c5)cc4C3)n1)CC(C)(C)CC2.
What is the InChIKey of 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is UKDHCYVEJCSPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5OS/c1-29(2)10-9-23-22(15-29)28(32-27(31-23)17-33(3)4)34-11-12-35-25-7-5-19(13-21(25)16-34)20-6-8-26-24(14-20)30-18-36-26/h5-8,13-14,18H,9-12,15-17H2,1-4H3.
What are the key properties of 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine?
1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 499.68 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 59586117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).