methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate

C33H32FN5O4S — CID 130248982

About methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate

methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate (PubChem CID 130248982) has the molecular formula C33H32FN5O4S and a molecular weight of 613.72 g/mol. Its IUPAC name is methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate
• PubChem CID: 130248982
• Molecular Formula: C33H32FN5O4S
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.22
• IUPAC Name: methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate
• SMILES: COC(=O)N[C@H]1C[C@H](C)N(c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)C1
• InChI: InChI=1S/C33H32FN5O4S/c1-19-8-6-10-24(34)29(19)37-31(40)27-17-21-14-15-38(26-12-5-4-9-23(26)30(21)44-27)32(41)25-11-7-13-28(36-25)39-18-22(16-20(39)2)35-33(42)43-3/h4-13,17,20,22H,14-16,18H2,1-3H3,(H,35,42)(H,37,40)/t20-,22-/m0/s1
• InChIKey: RTKDXIBCSKKMSM-UNMCSNQZSA-N
• XLogP: 6.04
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate?

The IUPAC name of methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate (CID 130248982) is methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate is COC(=O)N[C@H]1C[C@H](C)N(c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)C1.

What is the InChIKey of methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate?

The InChIKey is RTKDXIBCSKKMSM-UNMCSNQZSA-N. The full InChI is InChI=1S/C33H32FN5O4S/c1-19-8-6-10-24(34)29(19)37-31(40)27-17-21-14-15-38(26-12-5-4-9-23(26)30(21)44-27)32(41)25-11-7-13-28(36-25)39-18-22(16-20(39)2)35-33(42)43-3/h4-13,17,20,22H,14-16,18H2,1-3H3,(H,35,42)(H,37,40)/t20-,22-/m0/s1.

What are the key properties of methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate?

methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate has a molecular weight of 613.72 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,5S)-1-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-5-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 130248982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).