4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol

C22H26FN5O2S — CID 71254495

IUPAC4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol
SMILESCc1ccc2nc(N3Cc4ccccc4SC(O)C3O)nc(C(N)C(F)CCN)c2c1
InChIInChI=1S/C22H26FN5O2S/c1-12-6-7-16-14(10-12)19(18(25)15(23)8-9-24)27-22(26-16)28-11-13-4-2-3-5-17(13)31-21(30)20(28)29/h2-7,10,15,18,20-21,29-30H,8-9,11,24-25H2,1H3
InChIKeyCVIHXSSUJYHZBF-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.37
Rot. Bonds5

About 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol

4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol (PubChem CID 71254495) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol.

Molecular Properties

Compound Name4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol
PubChem CID71254495
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol
SMILESCc1ccc2nc(N3Cc4ccccc4SC(O)C3O)nc(C(N)C(F)CCN)c2c1
InChIInChI=1S/C22H26FN5O2S/c1-12-6-7-16-14(10-12)19(18(25)15(23)8-9-24)27-22(26-16)28-11-13-4-2-3-5-17(13)31-21(30)20(28)29/h2-7,10,15,18,20-21,29-30H,8-9,11,24-25H2,1H3
InChIKeyCVIHXSSUJYHZBF-UHFFFAOYSA-N
XLogP2.37
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol?
The IUPAC name of 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol (CID 71254495) is 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol.
What is the SMILES notation for 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol?
The canonical SMILES for 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol is Cc1ccc2nc(N3Cc4ccccc4SC(O)C3O)nc(C(N)C(F)CCN)c2c1.
What is the InChIKey of 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol?
The InChIKey is CVIHXSSUJYHZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-12-6-7-16-14(10-12)19(18(25)15(23)8-9-24)27-22(26-16)28-11-13-4-2-3-5-17(13)31-21(30)20(28)29/h2-7,10,15,18,20-21,29-30H,8-9,11,24-25H2,1H3.
What are the key properties of 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol?
4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol has a molecular weight of 443.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-diamino-2-fluorobutyl)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol is sourced from PubChem (CID 71254495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).