tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate

C23H26FN3O3 — CID 170282868

IUPACtert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C#N)Cc1ccc2c(c1)OCCN(c1ccc(F)cc1)C2
InChIInChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)26-19(14-25)12-16-4-5-17-15-27(10-11-29-21(17)13-16)20-8-6-18(24)7-9-20/h4-9,13,19H,10-12,15H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyOEVCWPRIVJZGJJ-IBGZPJMESA-N
MW411.48 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate (PubChem CID 170282868) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate
PubChem CID170282868
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Nametert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C#N)Cc1ccc2c(c1)OCCN(c1ccc(F)cc1)C2
InChIInChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)26-19(14-25)12-16-4-5-17-15-27(10-11-29-21(17)13-16)20-8-6-18(24)7-9-20/h4-9,13,19H,10-12,15H2,1-3H3,(H,26,28)/t19-/m0/s1
InChIKeyOEVCWPRIVJZGJJ-IBGZPJMESA-N
XLogP4.18
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate (CID 170282868) is tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C#N)Cc1ccc2c(c1)OCCN(c1ccc(F)cc1)C2.
What is the InChIKey of tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate?
The InChIKey is OEVCWPRIVJZGJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)26-19(14-25)12-16-4-5-17-15-27(10-11-29-21(17)13-16)20-8-6-18(24)7-9-20/h4-9,13,19H,10-12,15H2,1-3H3,(H,26,28)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate has a molecular weight of 411.48 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate is sourced from PubChem (CID 170282868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).