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

C22H24FN5OS — CID 71254575

IUPAC4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
SMILESCc1ccc2nc(N3Cc4ccccc4SC(O)C3)nc(N3C[C@H](N)[C@@H](F)C3)c2c1
InChIInChI=1S/C22H24FN5OS/c1-13-6-7-18-15(8-13)21(27-10-16(23)17(24)11-27)26-22(25-18)28-9-14-4-2-3-5-19(14)30-20(29)12-28/h2-8,16-17,20,29H,9-12,24H2,1H3/t16-,17-,20?/m0/s1
InChIKeyPUQNNVLXWNWDDB-NBJLRHFZSA-N
MW425.53 g/mol
LogP2.85
Rot. Bonds2

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

4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol (PubChem CID 71254575) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol.

Molecular Properties

Compound Name4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
PubChem CID71254575
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
SMILESCc1ccc2nc(N3Cc4ccccc4SC(O)C3)nc(N3C[C@H](N)[C@@H](F)C3)c2c1
InChIInChI=1S/C22H24FN5OS/c1-13-6-7-18-15(8-13)21(27-10-16(23)17(24)11-27)26-22(25-18)28-9-14-4-2-3-5-19(14)30-20(29)12-28/h2-8,16-17,20,29H,9-12,24H2,1H3/t16-,17-,20?/m0/s1
InChIKeyPUQNNVLXWNWDDB-NBJLRHFZSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
The IUPAC name of 4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol (CID 71254575) is 4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol.
What is the SMILES notation for 4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
The canonical SMILES for 4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol is Cc1ccc2nc(N3Cc4ccccc4SC(O)C3)nc(N3C[C@H](N)[C@@H](F)C3)c2c1.
What is the InChIKey of 4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
The InChIKey is PUQNNVLXWNWDDB-NBJLRHFZSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-13-6-7-18-15(8-13)21(27-10-16(23)17(24)11-27)26-22(25-18)28-9-14-4-2-3-5-19(14)30-20(29)12-28/h2-8,16-17,20,29H,9-12,24H2,1H3/t16-,17-,20?/m0/s1.
What are the key properties of 4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol has a molecular weight of 425.53 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol is sourced from PubChem (CID 71254575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).