tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate

C16H20ClF2NO4 — CID 137373484

IUPACtert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(O)(CO)c2cc(Cl)ccc21
InChIInChI=1S/C16H20ClF2NO4/c1-14(2,3)24-13(22)20-7-6-16(18,19)15(23,9-21)11-8-10(17)4-5-12(11)20/h4-5,8,21,23H,6-7,9H2,1-3H3
InChIKeyRXCDXZYJDVNTSZ-UHFFFAOYSA-N
MW363.79 g/mol
LogP3.30
Rot. Bonds1

About tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate

tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate (PubChem CID 137373484) has the molecular formula C16H20ClF2NO4 and a molecular weight of 363.79 g/mol. Its IUPAC name is tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate
PubChem CID137373484
Molecular FormulaC16H20ClF2NO4
Molecular Weight363.79 g/mol
Exact Mass363.10
IUPAC Nametert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(O)(CO)c2cc(Cl)ccc21
InChIInChI=1S/C16H20ClF2NO4/c1-14(2,3)24-13(22)20-7-6-16(18,19)15(23,9-21)11-8-10(17)4-5-12(11)20/h4-5,8,21,23H,6-7,9H2,1-3H3
InChIKeyRXCDXZYJDVNTSZ-UHFFFAOYSA-N
XLogP3.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate with MolForge

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Related Compounds

7-Chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid
CID 137373425
(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137373432
(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
CID 137373450
(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137373451
(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride
CID 137373477
7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
CID 137373488
7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
CID 137373496
Tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate
CID 137373503
(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methylcarbamic acid
CID 137373510
7-chloro-4,4-difluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
CID 137373512
(5R)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
CID 137373513
tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate
CID 137373527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate (CID 137373484) is tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(O)(CO)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate?
The InChIKey is RXCDXZYJDVNTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2NO4/c1-14(2,3)24-13(22)20-7-6-16(18,19)15(23,9-21)11-8-10(17)4-5-12(11)20/h4-5,8,21,23H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate?
tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate has a molecular weight of 363.79 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 137373484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).