tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C30H39FN4O4 — CID 58018602

IUPACtert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESCN(C)Cc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C30H39FN4O4/c1-30(2,3)38-29(37)35-16-14-20(15-17-35)6-13-26-24-12-9-22(25(19-34(4)5)27(24)39-33-26)18-32-28(36)21-7-10-23(31)11-8-21/h7-12,20H,6,13-19H2,1-5H3,(H,32,36)
InChIKeyCBKSLRHHOVDBNX-UHFFFAOYSA-N
MW538.66 g/mol
LogP5.54
Rot. Bonds8

About tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018602) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
PubChem CID58018602
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC Nametert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESCN(C)Cc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C30H39FN4O4/c1-30(2,3)38-29(37)35-16-14-20(15-17-35)6-13-26-24-12-9-22(25(19-34(4)5)27(24)39-33-26)18-32-28(36)21-7-10-23(31)11-8-21/h7-12,20H,6,13-19H2,1-5H3,(H,32,36)
InChIKeyCBKSLRHHOVDBNX-UHFFFAOYSA-N
XLogP5.54
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018602) is tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CN(C)Cc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.
What is the InChIKey of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is CBKSLRHHOVDBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-30(2,3)38-29(37)35-16-14-20(15-17-35)6-13-26-24-12-9-22(25(19-34(4)5)27(24)39-33-26)18-32-28(36)21-7-10-23(31)11-8-21/h7-12,20H,6,13-19H2,1-5H3,(H,32,36).
What are the key properties of tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 538.66 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).