tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate

C29H34F2N4O3 — CID 169264205

IUPACtert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C29H34F2N4O3/c1-19(32-27(37)38-28(2,3)4)20-10-7-11-22(17-20)33-26(36)23-18-21-9-5-6-12-24(21)34-25(23)35-15-8-13-29(30,31)14-16-35/h5-7,9-12,17-19H,8,13-16H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyBBNNJVMVPGUZFQ-UHFFFAOYSA-N
MW524.61 g/mol
LogP6.70
Rot. Bonds5

About tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate

tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate (PubChem CID 169264205) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
PubChem CID169264205
Molecular FormulaC29H34F2N4O3
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Nametert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C29H34F2N4O3/c1-19(32-27(37)38-28(2,3)4)20-10-7-11-22(17-20)33-26(36)23-18-21-9-5-6-12-24(21)34-25(23)35-15-8-13-29(30,31)14-16-35/h5-7,9-12,17-19H,8,13-16H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyBBNNJVMVPGUZFQ-UHFFFAOYSA-N
XLogP6.70
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate (CID 169264205) is tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)c1.
What is the InChIKey of tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate?
The InChIKey is BBNNJVMVPGUZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O3/c1-19(32-27(37)38-28(2,3)4)20-10-7-11-22(17-20)33-26(36)23-18-21-9-5-6-12-24(21)34-25(23)35-15-8-13-29(30,31)14-16-35/h5-7,9-12,17-19H,8,13-16H2,1-4H3,(H,32,37)(H,33,36).
What are the key properties of tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate has a molecular weight of 524.61 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 169264205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).