methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate

C18H24N2O3 — CID 110808701

IUPACmethyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C18H24N2O3/c1-23-18(22)20-10-4-9-19(11-12-20)17(21)16-8-7-14-5-2-3-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3
InChIKeyGUTLAAICGPSCNW-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.48
Rot. Bonds1

About methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate

methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808701) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110808701
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namemethyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C18H24N2O3/c1-23-18(22)20-10-4-9-19(11-12-20)17(21)16-8-7-14-5-2-3-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3
InChIKeyGUTLAAICGPSCNW-UHFFFAOYSA-N
XLogP2.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269
phenyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 84543270
cyclopropyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806430
N,N-dimethyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazine-1-carboxamide
CID 38724077
cyclobutyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809284
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
N,N-dimethyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-sulfonamide
CID 110810347
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810059
1,4-diazepan-1-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 119414334

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate (CID 110808701) is methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is GUTLAAICGPSCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-23-18(22)20-10-4-9-19(11-12-20)17(21)16-8-7-14-5-2-3-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3.
What are the key properties of methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate?
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).