N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

C21H25FN2O3 — CID 121316388

IUPACN-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc2c(c1)OCCNC2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C21H25FN2O3/c1-21(2,3)16-8-5-13(11-17(16)22)24-20(25)19-15-7-6-14(26-4)12-18(15)27-10-9-23-19/h5-8,11-12,19,23H,9-10H2,1-4H3,(H,24,25)
InChIKeyVSFMCYZVOZWJQS-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.79
Rot. Bonds3

About N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (PubChem CID 121316388) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
PubChem CID121316388
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC NameN-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc2c(c1)OCCNC2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C21H25FN2O3/c1-21(2,3)16-8-5-13(11-17(16)22)24-20(25)19-15-7-6-14(26-4)12-18(15)27-10-9-23-19/h5-8,11-12,19,23H,9-10H2,1-4H3,(H,24,25)
InChIKeyVSFMCYZVOZWJQS-UHFFFAOYSA-N
XLogP3.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (CID 121316388) is N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is COc1ccc2c(c1)OCCNC2C(=O)Nc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The InChIKey is VSFMCYZVOZWJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-21(2,3)16-8-5-13(11-17(16)22)24-20(25)19-15-7-6-14(26-4)12-18(15)27-10-9-23-19/h5-8,11-12,19,23H,9-10H2,1-4H3,(H,24,25).
What are the key properties of N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 121316388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).