methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C24H32BrN3O4 — CID 91326639

IUPACmethyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1OCCCC/C1=C1/CCCCC(c2ccc(Br)cc2)=N1)C(C)C
InChIInChI=1S/C24H32BrN3O4/c1-16(2)22(27-24(30)31-3)23(29)28-21(10-6-7-15-32-28)20-9-5-4-8-19(26-20)17-11-13-18(25)14-12-17/h11-14,16,22H,4-10,15H2,1-3H3,(H,27,30)/b21-20+
InChIKeyAQSAZEOEILMELW-QZQOTICOSA-N
MW506.44 g/mol
LogP5.35
Rot. Bonds4

About methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91326639) has the molecular formula C24H32BrN3O4 and a molecular weight of 506.44 g/mol. Its IUPAC name is methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91326639
Molecular FormulaC24H32BrN3O4
Molecular Weight506.44 g/mol
Exact Mass505.16
IUPAC Namemethyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1OCCCC/C1=C1/CCCCC(c2ccc(Br)cc2)=N1)C(C)C
InChIInChI=1S/C24H32BrN3O4/c1-16(2)22(27-24(30)31-3)23(29)28-21(10-6-7-15-32-28)20-9-5-4-8-19(26-20)17-11-13-18(25)14-12-17/h11-14,16,22H,4-10,15H2,1-3H3,(H,27,30)/b21-20+
InChIKeyAQSAZEOEILMELW-QZQOTICOSA-N
XLogP5.35
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90922305
methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91009944
methyl N-[1-[(2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91290372

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91326639) is methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1OCCCC/C1=C1/CCCCC(c2ccc(Br)cc2)=N1)C(C)C.
What is the InChIKey of methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AQSAZEOEILMELW-QZQOTICOSA-N. The full InChI is InChI=1S/C24H32BrN3O4/c1-16(2)22(27-24(30)31-3)23(29)28-21(10-6-7-15-32-28)20-9-5-4-8-19(26-20)17-11-13-18(25)14-12-17/h11-14,16,22H,4-10,15H2,1-3H3,(H,27,30)/b21-20+.
What are the key properties of methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 506.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91326639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).