(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H20N4O6 — CID 51706351

IUPAC(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(N3CCOCC3)c3nonc23)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H20N4O6/c23-17(13-11-3-4-12(27-11)14(13)18(24)25)19-9-1-2-10(16-15(9)20-28-21-16)22-5-7-26-8-6-22/h1-2,11-14H,3-8H2,(H,19,23)(H,24,25)/t11-,12+,13-,14+/m1/s1
InChIKeyRHORPQSFVXSMJQ-RQJABVFESA-N
MW388.38 g/mol
LogP0.88
Rot. Bonds4

About (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51706351) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51706351
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(N3CCOCC3)c3nonc23)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H20N4O6/c23-17(13-11-3-4-12(27-11)14(13)18(24)25)19-9-1-2-10(16-15(9)20-28-21-16)22-5-7-26-8-6-22/h1-2,11-14H,3-8H2,(H,19,23)(H,24,25)/t11-,12+,13-,14+/m1/s1
InChIKeyRHORPQSFVXSMJQ-RQJABVFESA-N
XLogP0.88
TPSA127.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124722411
3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 17378972
(1R,2S,3R,4S)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706347
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)cyclopentanecarboxamide
CID 752810
1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
CID 17380861
1-(4-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 2954287
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pentanamide
CID 4088765
2-methyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17173694
4-methoxy-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17174256
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pyridine-3-carboxamide
CID 17173598
(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide
CID 27519968
4-bromo-1-methyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pyrazole-5-carboxamide
CID 4770573

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 51706351) is (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(N3CCOCC3)c3nonc23)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RHORPQSFVXSMJQ-RQJABVFESA-N. The full InChI is InChI=1S/C18H20N4O6/c23-17(13-11-3-4-12(27-11)14(13)18(24)25)19-9-1-2-10(16-15(9)20-28-21-16)22-5-7-26-8-6-22/h1-2,11-14H,3-8H2,(H,19,23)(H,24,25)/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 388.38 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51706351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).