(5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C19H22FN7O2S — CID 70605066

IUPAC(5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)S[C@@H]2C(N3C(=O)C(c4ccc(F)cc4)NC3(C)C)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C19H22FN7O2S/c1-18(2)13(14-22-24-25-23-14)26-16(29)12(17(26)30-18)27-15(28)11(21-19(27,3)4)9-5-7-10(20)8-6-9/h5-8,11-13,17,21H,1-4H3,(H,22,23,24,25)/t11?,12?,13?,17-/m1/s1
InChIKeyDUIKYQXHGVACSP-QYWFDRRHSA-N
MW431.50 g/mol
LogP1.35
Rot. Bonds3

About (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70605066) has the molecular formula C19H22FN7O2S and a molecular weight of 431.50 g/mol. Its IUPAC name is (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70605066
Molecular FormulaC19H22FN7O2S
Molecular Weight431.50 g/mol
Exact Mass431.15
IUPAC Name(5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)S[C@@H]2C(N3C(=O)C(c4ccc(F)cc4)NC3(C)C)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C19H22FN7O2S/c1-18(2)13(14-22-24-25-23-14)26-16(29)12(17(26)30-18)27-15(28)11(21-19(27,3)4)9-5-7-10(20)8-6-9/h5-8,11-13,17,21H,1-4H3,(H,22,23,24,25)/t11?,12?,13?,17-/m1/s1
InChIKeyDUIKYQXHGVACSP-QYWFDRRHSA-N
XLogP1.35
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70605066) is (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)S[C@@H]2C(N3C(=O)C(c4ccc(F)cc4)NC3(C)C)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is DUIKYQXHGVACSP-QYWFDRRHSA-N. The full InChI is InChI=1S/C19H22FN7O2S/c1-18(2)13(14-22-24-25-23-14)26-16(29)12(17(26)30-18)27-15(28)11(21-19(27,3)4)9-5-7-10(20)8-6-9/h5-8,11-13,17,21H,1-4H3,(H,22,23,24,25)/t11?,12?,13?,17-/m1/s1.
What are the key properties of (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 431.50 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70605066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).