N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide

C18H24N4O3 — CID 139351285

IUPACN-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)OCCC2(CC2)N3)C1
InChIInChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyMIOIQVMYKDEKTF-AWEZNQCLSA-N
MW344.42 g/mol
LogP1.50
Rot. Bonds2

About N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide

N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide (PubChem CID 139351285) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide
PubChem CID139351285
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC NameN-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)OCCC2(CC2)N3)C1
InChIInChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyMIOIQVMYKDEKTF-AWEZNQCLSA-N
XLogP1.50
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

example 25 [WO2018228934]
CID 137321170
US10343992, Example 22
CID 122590675
N-methyl-N-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]acetamide
CID 139351280
(3-Pyridin-4-ylpyrrolidin-1-yl)-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-ylmethanone
CID 139351281
1-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]pyrrolidin-2-one
CID 139351293
3-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 139351294
N-[(3S)-1-(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 139351325
3-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 139351326
N-methyl-N-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 139351328
N-methyl-N-[(3S)-1-(spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopropane]-7-carbonyl)pyrrolidin-3-yl]oxetane-3-carboxamide
CID 139351331
(5S)-1-methyl-7-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)-1,7-diazaspiro[4.4]nonan-2-one
CID 139351333
[2-(2-Ethoxy-phenylamino)-pyridin-3-yl]-pyrrolidin-1-yl-methanone
CID 649531

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide (CID 139351285) is N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide is CC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)OCCC2(CC2)N3)C1.
What is the InChIKey of N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide?
The InChIKey is MIOIQVMYKDEKTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide?
N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide has a molecular weight of 344.42 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 139351285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).