[(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone

C23H25ClN2O2 — CID 143823765

IUPAC[(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCC[C@H](Nc3nc4ccc(Cl)cc4o3)CC2)c(C)c1
InChIInChI=1S/C23H25ClN2O2/c1-14-6-10-19(15(2)12-14)22(27)16-4-3-5-18(9-7-16)25-23-26-20-11-8-17(24)13-21(20)28-23/h6,8,10-13,16,18H,3-5,7,9H2,1-2H3,(H,25,26)/t16?,18-/m0/s1
InChIKeyXUBSIPCNCYHXTP-DAFXYXGESA-N
MW396.92 g/mol
LogP6.34
Rot. Bonds4

About [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone

[(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone (PubChem CID 143823765) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone
PubChem CID143823765
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name[(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCC[C@H](Nc3nc4ccc(Cl)cc4o3)CC2)c(C)c1
InChIInChI=1S/C23H25ClN2O2/c1-14-6-10-19(15(2)12-14)22(27)16-4-3-5-18(9-7-16)25-23-26-20-11-8-17(24)13-21(20)28-23/h6,8,10-13,16,18H,3-5,7,9H2,1-2H3,(H,25,26)/t16?,18-/m0/s1
InChIKeyXUBSIPCNCYHXTP-DAFXYXGESA-N
XLogP6.34
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone (CID 143823765) is [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2CCC[C@H](Nc3nc4ccc(Cl)cc4o3)CC2)c(C)c1.
What is the InChIKey of [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone?
The InChIKey is XUBSIPCNCYHXTP-DAFXYXGESA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-14-6-10-19(15(2)12-14)22(27)16-4-3-5-18(9-7-16)25-23-26-20-11-8-17(24)13-21(20)28-23/h6,8,10-13,16,18H,3-5,7,9H2,1-2H3,(H,25,26)/t16?,18-/m0/s1.
What are the key properties of [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone?
[(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone has a molecular weight of 396.92 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(6-chloro-1,3-benzoxazol-2-yl)amino]cycloheptyl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 143823765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).