methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C28H34BrN3O3 — CID 123863298

About methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123863298) has the molecular formula C28H34BrN3O3 and a molecular weight of 540.50 g/mol. Its IUPAC name is methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123863298
• Molecular Formula: C28H34BrN3O3
• Molecular Weight: 540.50 g/mol
• Exact Mass: 539.18
• IUPAC Name: methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=NC=C(c2ccc3cc(Br)ccc3c2)C(C)CC1)C(C)C
• InChI: InChI=1S/C28H34BrN3O3/c1-17(2)26(31-28(34)35-4)27(33)32-13-5-6-25(32)24-12-7-18(3)23(16-30-24)21-9-8-20-15-22(29)11-10-19(20)14-21/h8-11,14-18,25-26H,5-7,12-13H2,1-4H3,(H,31,34)
• InChIKey: JCLSYJBTYIXTDP-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.50
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123863298) is methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=NC=C(c2ccc3cc(Br)ccc3c2)C(C)CC1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JCLSYJBTYIXTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN3O3/c1-17(2)26(31-28(34)35-4)27(33)32-13-5-6-25(32)24-12-7-18(3)23(16-30-24)21-9-8-20-15-22(29)11-10-19(20)14-21/h8-11,14-18,25-26H,5-7,12-13H2,1-4H3,(H,31,34).

What are the key properties of methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 540.50 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-(6-bromonaphthalen-2-yl)-5-methyl-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123863298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).