4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol

C21H24FN5OS — CID 71254606

IUPAC4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
SMILESCc1ccc2nc(N3Cc4ccccc4SC(O)C3)nc(NCC(F)CN)c2c1
InChIInChI=1S/C21H24FN5OS/c1-13-6-7-17-16(8-13)20(24-10-15(22)9-23)26-21(25-17)27-11-14-4-2-3-5-18(14)29-19(28)12-27/h2-8,15,19,28H,9-12,23H2,1H3,(H,24,25,26)
InChIKeyBOYDZOLYVMJBHH-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.08
Rot. Bonds5

About 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol

4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol (PubChem CID 71254606) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol.

Molecular Properties

Compound Name4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
PubChem CID71254606
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
SMILESCc1ccc2nc(N3Cc4ccccc4SC(O)C3)nc(NCC(F)CN)c2c1
InChIInChI=1S/C21H24FN5OS/c1-13-6-7-17-16(8-13)20(24-10-15(22)9-23)26-21(25-17)27-11-14-4-2-3-5-18(14)29-19(28)12-27/h2-8,15,19,28H,9-12,23H2,1H3,(H,24,25,26)
InChIKeyBOYDZOLYVMJBHH-UHFFFAOYSA-N
XLogP3.08
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
The IUPAC name of 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol (CID 71254606) is 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol.
What is the SMILES notation for 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
The canonical SMILES for 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol is Cc1ccc2nc(N3Cc4ccccc4SC(O)C3)nc(NCC(F)CN)c2c1.
What is the InChIKey of 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
The InChIKey is BOYDZOLYVMJBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-13-6-7-17-16(8-13)20(24-10-15(22)9-23)26-21(25-17)27-11-14-4-2-3-5-18(14)29-19(28)12-27/h2-8,15,19,28H,9-12,23H2,1H3,(H,24,25,26).
What are the key properties of 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol has a molecular weight of 413.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-amino-2-fluoropropyl)amino]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol is sourced from PubChem (CID 71254606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).