2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

C25H20FN5O2 — CID 57344536

IUPAC2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(F)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C25H20FN5O2/c1-13-23-18-8-4-15(16-5-9-21(27)29-12-16)10-19(18)24(14-2-6-17(26)7-3-14)30-20(11-22(28)32)25(23)33-31-13/h2-10,12,20H,11H2,1H3,(H2,27,29)(H2,28,32)/t20-/m0/s1
InChIKeyAIWULZPOJDPMDW-FQEVSTJZSA-N
MW441.47 g/mol
LogP4.20
Rot. Bonds4

About 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 57344536) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID57344536
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Name2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(F)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C25H20FN5O2/c1-13-23-18-8-4-15(16-5-9-21(27)29-12-16)10-19(18)24(14-2-6-17(26)7-3-14)30-20(11-22(28)32)25(23)33-31-13/h2-10,12,20H,11H2,1H3,(H2,27,29)(H2,28,32)/t20-/m0/s1
InChIKeyAIWULZPOJDPMDW-FQEVSTJZSA-N
XLogP4.20
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 57344536) is 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.
What is the SMILES notation for 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(F)cc1)=N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is AIWULZPOJDPMDW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-13-23-18-8-4-15(16-5-9-21(27)29-12-16)10-19(18)24(14-2-6-17(26)7-3-14)30-20(11-22(28)32)25(23)33-31-13/h2-10,12,20H,11H2,1H3,(H2,27,29)(H2,28,32)/t20-/m0/s1.
What are the key properties of 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 441.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-8-(6-amino-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 57344536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).