N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide

C23H27N3O5 — CID 110213088

IUPACN-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)NCC1(CCC(=O)N(C(C)C(=O)NCc3ccco3)CC1)O2
InChIInChI=1S/C23H27N3O5/c1-15-5-6-19-18(12-15)22(29)25-14-23(31-19)8-7-20(27)26(10-9-23)16(2)21(28)24-13-17-4-3-11-30-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyYHEPMSJCLIEOER-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.17
Rot. Bonds4

About N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide

N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide (PubChem CID 110213088) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide
PubChem CID110213088
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)NCC1(CCC(=O)N(C(C)C(=O)NCc3ccco3)CC1)O2
InChIInChI=1S/C23H27N3O5/c1-15-5-6-19-18(12-15)22(29)25-14-23(31-19)8-7-20(27)26(10-9-23)16(2)21(28)24-13-17-4-3-11-30-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyYHEPMSJCLIEOER-UHFFFAOYSA-N
XLogP2.17
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide
CID 110213097
(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794972
(2R)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794974
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794999
N-(1,1-dioxothiolan-3-yl)-2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanamide
CID 110213165
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 124827507
(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 95794953
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 110213149
(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide
CID 92562568
(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92551471
(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 95794830
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide (CID 110213088) is N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide is Cc1ccc2c(c1)C(=O)NCC1(CCC(=O)N(C(C)C(=O)NCc3ccco3)CC1)O2.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide?
The InChIKey is YHEPMSJCLIEOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-15-5-6-19-18(12-15)22(29)25-14-23(31-19)8-7-20(27)26(10-9-23)16(2)21(28)24-13-17-4-3-11-30-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide?
N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide has a molecular weight of 425.49 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide is sourced from PubChem (CID 110213088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).