N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide

C21H27N3O4 — CID 51586210

IUPACN-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
SMILESCc1ccc2c(c1)C(=O)N[C@@]1(CCC(=O)N(CC(=O)NC3CCCC3)CC1)O2
InChIInChI=1S/C21H27N3O4/c1-14-6-7-17-16(12-14)20(27)23-21(28-17)9-8-19(26)24(11-10-21)13-18(25)22-15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,22,25)(H,23,27)/t21-/m0/s1
InChIKeyYWSFYMBPHMCVNK-NRFANRHFSA-N
MW385.46 g/mol
LogP1.88
Rot. Bonds3

About N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide

N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide (PubChem CID 51586210) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
PubChem CID51586210
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
SMILESCc1ccc2c(c1)C(=O)N[C@@]1(CCC(=O)N(CC(=O)NC3CCCC3)CC1)O2
InChIInChI=1S/C21H27N3O4/c1-14-6-7-17-16(12-14)20(27)23-21(28-17)9-8-19(26)24(11-10-21)13-18(25)22-15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,22,25)(H,23,27)/t21-/m0/s1
InChIKeyYWSFYMBPHMCVNK-NRFANRHFSA-N
XLogP1.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide?
The IUPAC name of N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide (CID 51586210) is N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide is Cc1ccc2c(c1)C(=O)N[C@@]1(CCC(=O)N(CC(=O)NC3CCCC3)CC1)O2.
What is the InChIKey of N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide?
The InChIKey is YWSFYMBPHMCVNK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-6-7-17-16(12-14)20(27)23-21(28-17)9-8-19(26)24(11-10-21)13-18(25)22-15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,22,25)(H,23,27)/t21-/m0/s1.
What are the key properties of N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide?
N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide has a molecular weight of 385.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide is sourced from PubChem (CID 51586210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).