(1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C21H24N2O5 — CID 157019557

IUPAC(1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1ccc(OCc2cc(C(=O)N3C[C@H]4COC[C@@H](C3)C(=O)N4)oc2C)cc1
InChIInChI=1S/C21H24N2O5/c1-13-3-5-18(6-4-13)27-11-15-7-19(28-14(15)2)21(25)23-8-16-10-26-12-17(9-23)22-20(16)24/h3-7,16-17H,8-12H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyDDXQWEAXKRVUPH-SJORKVTESA-N
MW384.43 g/mol
LogP2.06
Rot. Bonds4

About (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 157019557) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID157019557
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1ccc(OCc2cc(C(=O)N3C[C@H]4COC[C@@H](C3)C(=O)N4)oc2C)cc1
InChIInChI=1S/C21H24N2O5/c1-13-3-5-18(6-4-13)27-11-15-7-19(28-14(15)2)21(25)23-8-16-10-26-12-17(9-23)22-20(16)24/h3-7,16-17H,8-12H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyDDXQWEAXKRVUPH-SJORKVTESA-N
XLogP2.06
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone
CID 163317511
(1S,5R)-7-(3-hydroxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155918769
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone
CID 157013076
[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]methanone
CID 157016662
(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916994
(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505978
(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155918308
(1S,5R)-7-(3H-benzimidazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
CID 155972287
formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155971785
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
[3-(4-methylphenoxy)azetidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 90650534
(1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 119070714

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 157019557) is (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1ccc(OCc2cc(C(=O)N3C[C@H]4COC[C@@H](C3)C(=O)N4)oc2C)cc1.
What is the InChIKey of (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is DDXQWEAXKRVUPH-SJORKVTESA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13-3-5-18(6-4-13)27-11-15-7-19(28-14(15)2)21(25)23-8-16-10-26-12-17(9-23)22-20(16)24/h3-7,16-17H,8-12H2,1-2H3,(H,22,24)/t16-,17+/m1/s1.
What are the key properties of (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 384.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 157019557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).