tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate

C16H21ClF2N2O3 — CID 137373527

IUPACtert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C16H21ClF2N2O3/c1-14(2,3)24-13(22)21-9-15(23)11-8-10(17)4-5-12(11)20-7-6-16(15,18)19/h4-5,8,20,23H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyLRGKONLNRHPHIZ-UHFFFAOYSA-N
MW362.80 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate

tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate (PubChem CID 137373527) has the molecular formula C16H21ClF2N2O3 and a molecular weight of 362.80 g/mol. Its IUPAC name is tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate
PubChem CID137373527
Molecular FormulaC16H21ClF2N2O3
Molecular Weight362.80 g/mol
Exact Mass362.12
IUPAC Nametert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C16H21ClF2N2O3/c1-14(2,3)24-13(22)21-9-15(23)11-8-10(17)4-5-12(11)20-7-6-16(15,18)19/h4-5,8,20,23H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyLRGKONLNRHPHIZ-UHFFFAOYSA-N
XLogP3.50
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate (CID 137373527) is tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1(O)c2cc(Cl)ccc2NCCC1(F)F.
What is the InChIKey of tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate?
The InChIKey is LRGKONLNRHPHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N2O3/c1-14(2,3)24-13(22)21-9-15(23)11-8-10(17)4-5-12(11)20-7-6-16(15,18)19/h4-5,8,20,23H,6-7,9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate?
tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate has a molecular weight of 362.80 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl)methyl]carbamate is sourced from PubChem (CID 137373527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).