[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol

C25H23N3O3S — CID 71262273

IUPAC[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
SMILESO=S1CCN(c2nc(OCc3ccccc3)c3cc(CO)ccc3n2)Cc2ccccc21
InChIInChI=1S/C25H23N3O3S/c29-16-19-10-11-22-21(14-19)24(31-17-18-6-2-1-3-7-18)27-25(26-22)28-12-13-32(30)23-9-5-4-8-20(23)15-28/h1-11,14,29H,12-13,15-17H2
InChIKeyIRAFRXGQFJQVBO-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.83
Rot. Bonds5

About [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol

[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol (PubChem CID 71262273) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol.

Molecular Properties

Compound Name[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
PubChem CID71262273
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
SMILESO=S1CCN(c2nc(OCc3ccccc3)c3cc(CO)ccc3n2)Cc2ccccc21
InChIInChI=1S/C25H23N3O3S/c29-16-19-10-11-22-21(14-19)24(31-17-18-6-2-1-3-7-18)27-25(26-22)28-12-13-32(30)23-9-5-4-8-20(23)15-28/h1-11,14,29H,12-13,15-17H2
InChIKeyIRAFRXGQFJQVBO-UHFFFAOYSA-N
XLogP3.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(difluoromethyl)-4-(2,2,2-trifluoroethoxy)quinazolin-2-yl]-3,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 165369570
methyl 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
CID 71254490
4-(4-Benzyloxy-6-bromoquinazolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzothiazepine
CID 71255080
[4-(benzyloxy)-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinazolin-6-yl]methanol
CID 71255298
[2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol
CID 71255299
4-(benzyloxy)-2-(1-oxido-2,3-dihydro-1,4-benzothiazepin-4 (5H)-yl)quinazoline-6-carboxylic acid
CID 71255321
(4-Phenylmethoxyquinazolin-6-yl)methanol
CID 71255389
methyl 2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
CID 71255459
methyl 2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazoline-6-carboxylate
CID 71255487
[4-(Benzyloxy)-2-(2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinazolin-6-yl]methanol
CID 71255792
4-(benzyloxy)-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinazoline-6-carboxylic acid
CID 86691434
4-(Benzyloxy)-2-(2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinazoline-6-carbaldehyde
CID 86691435

Frequently Asked Questions

What is the IUPAC name of [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The IUPAC name of [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol (CID 71262273) is [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol.
What is the SMILES notation for [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The canonical SMILES for [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol is O=S1CCN(c2nc(OCc3ccccc3)c3cc(CO)ccc3n2)Cc2ccccc21.
What is the InChIKey of [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
The InChIKey is IRAFRXGQFJQVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c29-16-19-10-11-22-21(14-19)24(31-17-18-6-2-1-3-7-18)27-25(26-22)28-12-13-32(30)23-9-5-4-8-20(23)15-28/h1-11,14,29H,12-13,15-17H2.
What are the key properties of [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol?
[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol has a molecular weight of 445.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-4-phenylmethoxyquinazolin-6-yl]methanol is sourced from PubChem (CID 71262273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).