tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate

C27H33F2N3O4 — CID 66971830

About tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 66971830) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 66971830
• Molecular Formula: C27H33F2N3O4
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.24
• IUPAC Name: tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)N1C(=O)[C@@H](NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)OC(C)(C)C)CCc2cc(F)ccc21
• InChI: InChI=1S/C27H33F2N3O4/c1-16(2)32-23-12-10-20(29)15-18(23)9-11-21(25(32)34)30-24(33)22(31-26(35)36-27(3,4)5)14-17-7-6-8-19(28)13-17/h6-8,10,12-13,15-16,21-22H,9,11,14H2,1-5H3,(H,30,33)(H,31,35)/t21-,22+/m0/s1
• InChIKey: RISLRNYHKARYPW-FCHUYYIVSA-N
• XLogP: 4.27
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 66971830) is tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate is CC(C)N1C(=O)[C@@H](NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)OC(C)(C)C)CCc2cc(F)ccc21.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is RISLRNYHKARYPW-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c1-16(2)32-23-12-10-20(29)15-18(23)9-11-21(25(32)34)30-24(33)22(31-26(35)36-27(3,4)5)14-17-7-6-8-19(28)13-17/h6-8,10,12-13,15-16,21-22H,9,11,14H2,1-5H3,(H,30,33)(H,31,35)/t21-,22+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 501.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(3S)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 66971830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).