N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C43H57F2N3O5Si — CID 58375859

IUPACN-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(C(C)C)C1CCC(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2
InChIInChI=1S/C43H57F2N3O5Si/c1-29(2)48(40(50)35-28-36-37(27-30(35)3)53-43(7,8)41(51)47(36)25-24-46-39(49)38(44)45)32-21-19-31(20-22-32)23-26-52-54(42(4,5)6,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,27-29,31-32,38H,19-26H2,1-8H3,(H,46,49)
InChIKeyDELLIOFXMNHFOJ-UHFFFAOYSA-N
MW762.03 g/mol
LogP7.26
Rot. Bonds13

About N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 58375859) has the molecular formula C43H57F2N3O5Si and a molecular weight of 762.03 g/mol. Its IUPAC name is N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID58375859
Molecular FormulaC43H57F2N3O5Si
Molecular Weight762.03 g/mol
Exact Mass761.40
IUPAC NameN-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(C(C)C)C1CCC(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2
InChIInChI=1S/C43H57F2N3O5Si/c1-29(2)48(40(50)35-28-36-37(27-30(35)3)53-43(7,8)41(51)47(36)25-24-46-39(49)38(44)45)32-21-19-31(20-22-32)23-26-52-54(42(4,5)6,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,27-29,31-32,38H,19-26H2,1-8H3,(H,46,49)
InChIKeyDELLIOFXMNHFOJ-UHFFFAOYSA-N
XLogP7.26
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.03
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 58375859) is N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is Cc1cc2c(cc1C(=O)N(C(C)C)C1CCC(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2.
What is the InChIKey of N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is DELLIOFXMNHFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57F2N3O5Si/c1-29(2)48(40(50)35-28-36-37(27-30(35)3)53-43(7,8)41(51)47(36)25-24-46-39(49)38(44)45)32-21-19-31(20-22-32)23-26-52-54(42(4,5)6,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,27-29,31-32,38H,19-26H2,1-8H3,(H,46,49).
What are the key properties of N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 762.03 g/mol, XLogP of 7.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 58375859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).