(2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C23H26FN3O4S2 — CID 95090315

IUPAC(2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)ccc2S1
InChIInChI=1S/C23H26FN3O4S2/c1-16-14-22(28)25-19-15-17(6-7-21(19)32-16)33(30,31)13-8-23(29)27-11-9-26(10-12-27)20-5-3-2-4-18(20)24/h2-7,15-16H,8-14H2,1H3,(H,25,28)/t16-/m1/s1
InChIKeyGLLLIWDTGZMLNM-MRXNPFEDSA-N
MW491.61 g/mol
LogP3.16
Rot. Bonds5

About (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 95090315) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID95090315
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name(2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)ccc2S1
InChIInChI=1S/C23H26FN3O4S2/c1-16-14-22(28)25-19-15-17(6-7-21(19)32-16)33(30,31)13-8-23(29)27-11-9-26(10-12-27)20-5-3-2-4-18(20)24/h2-7,15-16H,8-14H2,1H3,(H,25,28)/t16-/m1/s1
InChIKeyGLLLIWDTGZMLNM-MRXNPFEDSA-N
XLogP3.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 95090315) is (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)ccc2S1.
What is the InChIKey of (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is GLLLIWDTGZMLNM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-16-14-22(28)25-19-15-17(6-7-21(19)32-16)33(30,31)13-8-23(29)27-11-9-26(10-12-27)20-5-3-2-4-18(20)24/h2-7,15-16H,8-14H2,1H3,(H,25,28)/t16-/m1/s1.
What are the key properties of (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 491.61 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 95090315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).