(2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide

C20H25N3O4 — CID 95793611

IUPAC(2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide
SMILESC[C@@H](C(=O)NC1CCC1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2
InChIInChI=1S/C20H25N3O4/c1-13(18(25)21-14-5-4-6-14)23-12-11-20(10-9-17(23)24)22-19(26)15-7-2-3-8-16(15)27-20/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,25)(H,22,26)/t13-,20+/m0/s1
InChIKeyFEYYPRTUYZOUDV-RNODOKPDSA-N
MW371.44 g/mol
LogP1.57
Rot. Bonds3

About (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide

(2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide (PubChem CID 95793611) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide
PubChem CID95793611
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide
SMILESC[C@@H](C(=O)NC1CCC1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2
InChIInChI=1S/C20H25N3O4/c1-13(18(25)21-14-5-4-6-14)23-12-11-20(10-9-17(23)24)22-19(26)15-7-2-3-8-16(15)27-20/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,25)(H,22,26)/t13-,20+/m0/s1
InChIKeyFEYYPRTUYZOUDV-RNODOKPDSA-N
XLogP1.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide?
The IUPAC name of (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide (CID 95793611) is (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide?
The canonical SMILES for (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide is C[C@@H](C(=O)NC1CCC1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2.
What is the InChIKey of (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide?
The InChIKey is FEYYPRTUYZOUDV-RNODOKPDSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(18(25)21-14-5-4-6-14)23-12-11-20(10-9-17(23)24)22-19(26)15-7-2-3-8-16(15)27-20/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,25)(H,22,26)/t13-,20+/m0/s1.
What are the key properties of (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide?
(2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide has a molecular weight of 371.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide is sourced from PubChem (CID 95793611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).