(2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol

C28H35N5O4S — CID 59586172

IUPAC(2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol
SMILESC[C@H](CO)CS(=O)(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)cnc1N
InChIInChI=1S/C28H35N5O4S/c1-18(15-34)16-38(35,36)25-11-20(13-30-26(25)29)19-4-5-24-21(10-19)14-33(8-9-37-24)27-22-12-28(2,3)7-6-23(22)31-17-32-27/h4-5,10-11,13,17-18,34H,6-9,12,14-16H2,1-3H3,(H2,29,30)/t18-/m1/s1
InChIKeyXIXLBGVJLIYISC-GOSISDBHSA-N
MW537.69 g/mol
LogP3.44
Rot. Bonds6

About (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol

(2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol (PubChem CID 59586172) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol
PubChem CID59586172
Molecular FormulaC28H35N5O4S
Molecular Weight537.69 g/mol
Exact Mass537.24
IUPAC Name(2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol
SMILESC[C@H](CO)CS(=O)(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)cnc1N
InChIInChI=1S/C28H35N5O4S/c1-18(15-34)16-38(35,36)25-11-20(13-30-26(25)29)19-4-5-24-21(10-19)14-33(8-9-37-24)27-22-12-28(2,3)7-6-23(22)31-17-32-27/h4-5,10-11,13,17-18,34H,6-9,12,14-16H2,1-3H3,(H2,29,30)/t18-/m1/s1
InChIKeyXIXLBGVJLIYISC-GOSISDBHSA-N
XLogP3.44
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol?
The IUPAC name of (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol (CID 59586172) is (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol.
What is the SMILES notation for (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol?
The canonical SMILES for (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol is C[C@H](CO)CS(=O)(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)cnc1N.
What is the InChIKey of (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol?
The InChIKey is XIXLBGVJLIYISC-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-18(15-34)16-38(35,36)25-11-20(13-30-26(25)29)19-4-5-24-21(10-19)14-33(8-9-37-24)27-22-12-28(2,3)7-6-23(22)31-17-32-27/h4-5,10-11,13,17-18,34H,6-9,12,14-16H2,1-3H3,(H2,29,30)/t18-/m1/s1.
What are the key properties of (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol?
(2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol has a molecular weight of 537.69 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]-2-methylpropan-1-ol is sourced from PubChem (CID 59586172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).