methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate

C18H25N3O3 — CID 95299227

IUPACmethyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)N[C@H]2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H25N3O3/c1-24-18(23)21-10-4-9-20(11-12-21)17(22)19-16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-6,16H,4,7-13H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyIMWNCHHBWKMARB-INIZCTEOSA-N
MW331.42 g/mol
LogP2.03
Rot. Bonds1

About methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate

methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate (PubChem CID 95299227) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate
PubChem CID95299227
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)N[C@H]2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H25N3O3/c1-24-18(23)21-10-4-9-20(11-12-21)17(22)19-16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-6,16H,4,7-13H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyIMWNCHHBWKMARB-INIZCTEOSA-N
XLogP2.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate (CID 95299227) is methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)N[C@H]2CCc3ccccc3C2)CC1.
What is the InChIKey of methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is IMWNCHHBWKMARB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-24-18(23)21-10-4-9-20(11-12-21)17(22)19-16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-6,16H,4,7-13H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate?
methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95299227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).