tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate

C36H44FN5O3 — CID 58293852

IUPACtert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1
InChIInChI=1S/C36H44FN5O3/c1-35(2,3)45-34(44)39-32-22-26(12-17-38-32)23-40-20-15-36(37,16-21-40)33(43)41-18-13-29(14-19-41)42-24-27-8-4-6-10-30(27)31-11-7-5-9-28(31)25-42/h4-12,17,22,29H,13-16,18-21,23-25H2,1-3H3,(H,38,39,44)
InChIKeyMKVJZBZAACNGOU-UHFFFAOYSA-N
MW613.78 g/mol
LogP6.41
Rot. Bonds5

About tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 58293852) has the molecular formula C36H44FN5O3 and a molecular weight of 613.78 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
PubChem CID58293852
Molecular FormulaC36H44FN5O3
Molecular Weight613.78 g/mol
Exact Mass613.34
IUPAC Nametert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1
InChIInChI=1S/C36H44FN5O3/c1-35(2,3)45-34(44)39-32-22-26(12-17-38-32)23-40-20-15-36(37,16-21-40)33(43)41-18-13-29(14-19-41)42-24-27-8-4-6-10-30(27)31-11-7-5-9-28(31)25-42/h4-12,17,22,29H,13-16,18-21,23-25H2,1-3H3,(H,38,39,44)
InChIKeyMKVJZBZAACNGOU-UHFFFAOYSA-N
XLogP6.41
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 58293852) is tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1.
What is the InChIKey of tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is MKVJZBZAACNGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN5O3/c1-35(2,3)45-34(44)39-32-22-26(12-17-38-32)23-40-20-15-36(37,16-21-40)33(43)41-18-13-29(14-19-41)42-24-27-8-4-6-10-30(27)31-11-7-5-9-28(31)25-42/h4-12,17,22,29H,13-16,18-21,23-25H2,1-3H3,(H,38,39,44).
What are the key properties of tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 613.78 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58293852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).