methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C33H34BrF2N3O3 — CID 163982345

About methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163982345) has the molecular formula C33H34BrF2N3O3 and a molecular weight of 638.55 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163982345
• Molecular Formula: C33H34BrF2N3O3
• Molecular Weight: 638.55 g/mol
• Exact Mass: 637.18
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C2CC2C1)C(C)C
• InChI: InChI=1S/C33H34BrF2N3O3/c1-17(2)29(38-31(41)42-3)30(40)39-16-32(8-9-32)14-28(39)27-12-19-10-23(19)24(15-37-27)18-4-6-21-22-7-5-20(34)13-26(22)33(35,36)25(21)11-18/h4-7,11,13,15,17,19,23,28-29H,8-10,12,14,16H2,1-3H3,(H,38,41)/t19?,23?,28-,29-/m0/s1
• InChIKey: SZNHLSJMNHCFPN-CHXAZDLCSA-N
• XLogP: 7.15
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163982345) is methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C2CC2C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SZNHLSJMNHCFPN-CHXAZDLCSA-N. The full InChI is InChI=1S/C33H34BrF2N3O3/c1-17(2)29(38-31(41)42-3)30(40)39-16-32(8-9-32)14-28(39)27-12-19-10-23(19)24(15-37-27)18-4-6-21-22-7-5-20(34)13-26(22)33(35,36)25(21)11-18/h4-7,11,13,15,17,19,23,28-29H,8-10,12,14,16H2,1-3H3,(H,38,41)/t19?,23?,28-,29-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 638.55 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[6-(7-bromo-9,9-difluorofluoren-2-yl)-4-azabicyclo[5.1.0]octa-3,5-dien-3-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163982345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).