(7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide

C25H27F2N5O2S — CID 118223093

IUPAC(7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide
SMILESO=S1(=O)[C@H](c2ccccc2)CCCCN1Cc1cc(F)c(N2C[C@@H]3C(n4cnnc4)[C@@H]3C2)cc1F
InChIInChI=1S/C25H27F2N5O2S/c26-21-11-23(30-13-19-20(14-30)25(19)31-15-28-29-16-31)22(27)10-18(21)12-32-9-5-4-8-24(35(32,33)34)17-6-2-1-3-7-17/h1-3,6-7,10-11,15-16,19-20,24-25H,4-5,8-9,12-14H2/t19-,20+,24-,25?/m0/s1
InChIKeyLVDLDLNTZZPHDL-PWLVECRCSA-N
MW499.59 g/mol
LogP3.92
Rot. Bonds5

About (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide

(7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide (PubChem CID 118223093) has the molecular formula C25H27F2N5O2S and a molecular weight of 499.59 g/mol. Its IUPAC name is (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide.

Molecular Properties

Compound Name(7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide
PubChem CID118223093
Molecular FormulaC25H27F2N5O2S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name(7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide
SMILESO=S1(=O)[C@H](c2ccccc2)CCCCN1Cc1cc(F)c(N2C[C@@H]3C(n4cnnc4)[C@@H]3C2)cc1F
InChIInChI=1S/C25H27F2N5O2S/c26-21-11-23(30-13-19-20(14-30)25(19)31-15-28-29-16-31)22(27)10-18(21)12-32-9-5-4-8-24(35(32,33)34)17-6-2-1-3-7-17/h1-3,6-7,10-11,15-16,19-20,24-25H,4-5,8-9,12-14H2/t19-,20+,24-,25?/m0/s1
InChIKeyLVDLDLNTZZPHDL-PWLVECRCSA-N
XLogP3.92
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide?
The IUPAC name of (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide (CID 118223093) is (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide.
What is the SMILES notation for (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide?
The canonical SMILES for (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide is O=S1(=O)[C@H](c2ccccc2)CCCCN1Cc1cc(F)c(N2C[C@@H]3C(n4cnnc4)[C@@H]3C2)cc1F.
What is the InChIKey of (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide?
The InChIKey is LVDLDLNTZZPHDL-PWLVECRCSA-N. The full InChI is InChI=1S/C25H27F2N5O2S/c26-21-11-23(30-13-19-20(14-30)25(19)31-15-28-29-16-31)22(27)10-18(21)12-32-9-5-4-8-24(35(32,33)34)17-6-2-1-3-7-17/h1-3,6-7,10-11,15-16,19-20,24-25H,4-5,8-9,12-14H2/t19-,20+,24-,25?/m0/s1.
What are the key properties of (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide?
(7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide has a molecular weight of 499.59 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide is sourced from PubChem (CID 118223093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).