benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate

C18H21N3O2 — CID 122401327

IUPACbenzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate
SMILESCN1CCCC(NC(=O)OCc2ccccc2)c2cccnc21
InChIInChI=1S/C18H21N3O2/c1-21-12-6-10-16(15-9-5-11-19-17(15)21)20-18(22)23-13-14-7-3-2-4-8-14/h2-5,7-9,11,16H,6,10,12-13H2,1H3,(H,20,22)
InChIKeyYVBBTYAGEYIYSR-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.28
Rot. Bonds3

About benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate

benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate (PubChem CID 122401327) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate
PubChem CID122401327
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Namebenzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate
SMILESCN1CCCC(NC(=O)OCc2ccccc2)c2cccnc21
InChIInChI=1S/C18H21N3O2/c1-21-12-6-10-16(15-9-5-11-19-17(15)21)20-18(22)23-13-14-7-3-2-4-8-14/h2-5,7-9,11,16H,6,10,12-13H2,1H3,(H,20,22)
InChIKeyYVBBTYAGEYIYSR-UHFFFAOYSA-N
XLogP3.28
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 58782089
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CID 110751410
4-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 165457908
benzyl N-[(4R)-1-propyl-4,5,6,7-tetrahydroindazol-4-yl]carbamate
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benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
CID 77144045
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101

Frequently Asked Questions

What is the IUPAC name of benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate?
The IUPAC name of benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate (CID 122401327) is benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate.
What is the SMILES notation for benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate?
The canonical SMILES for benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate is CN1CCCC(NC(=O)OCc2ccccc2)c2cccnc21.
What is the InChIKey of benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate?
The InChIKey is YVBBTYAGEYIYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-21-12-6-10-16(15-9-5-11-19-17(15)21)20-18(22)23-13-14-7-3-2-4-8-14/h2-5,7-9,11,16H,6,10,12-13H2,1H3,(H,20,22).
What are the key properties of benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate?
benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate has a molecular weight of 311.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate is sourced from PubChem (CID 122401327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).