(3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide

C20H28N4O4 — CID 95797041

IUPAC(3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide
SMILESCC(C)NC(=O)CN1C[C@H](C(=O)N(C)C)[C@]2(COc3ccccc3C(=O)N2)C1
InChIInChI=1S/C20H28N4O4/c1-13(2)21-17(25)10-24-9-15(19(27)23(3)4)20(11-24)12-28-16-8-6-5-7-14(16)18(26)22-20/h5-8,13,15H,9-12H2,1-4H3,(H,21,25)(H,22,26)/t15-,20-/m1/s1
InChIKeyCGNUGXISNBLDCN-FOIQADDNSA-N
MW388.47 g/mol
LogP0.09
Rot. Bonds4

About (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide

(3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide (PubChem CID 95797041) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide
PubChem CID95797041
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name(3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide
SMILESCC(C)NC(=O)CN1C[C@H](C(=O)N(C)C)[C@]2(COc3ccccc3C(=O)N2)C1
InChIInChI=1S/C20H28N4O4/c1-13(2)21-17(25)10-24-9-15(19(27)23(3)4)20(11-24)12-28-16-8-6-5-7-14(16)18(26)22-20/h5-8,13,15H,9-12H2,1-4H3,(H,21,25)(H,22,26)/t15-,20-/m1/s1
InChIKeyCGNUGXISNBLDCN-FOIQADDNSA-N
XLogP0.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide (CID 95797041) is (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide is CC(C)NC(=O)CN1C[C@H](C(=O)N(C)C)[C@]2(COc3ccccc3C(=O)N2)C1.
What is the InChIKey of (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide?
The InChIKey is CGNUGXISNBLDCN-FOIQADDNSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-13(2)21-17(25)10-24-9-15(19(27)23(3)4)20(11-24)12-28-16-8-6-5-7-14(16)18(26)22-20/h5-8,13,15H,9-12H2,1-4H3,(H,21,25)(H,22,26)/t15-,20-/m1/s1.
What are the key properties of (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide?
(3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 95797041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).