2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid

C18H19N5O5 — CID 124988864

IUPAC2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid
SMILESNc1nc(N)c2c(n1)O[C@]1(COCCN(C(=O)c3ccccc3C(=O)O)C1)C2
InChIInChI=1S/C18H19N5O5/c19-13-12-7-18(28-14(12)22-17(20)21-13)8-23(5-6-27-9-18)15(24)10-3-1-2-4-11(10)16(25)26/h1-4H,5-9H2,(H,25,26)(H4,19,20,21,22)/t18-/m1/s1
InChIKeyOQBMQSYSWFWXHK-GOSISDBHSA-N
MW385.38 g/mol
LogP0.19
Rot. Bonds2

About 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid

2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid (PubChem CID 124988864) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid
PubChem CID124988864
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid
SMILESNc1nc(N)c2c(n1)O[C@]1(COCCN(C(=O)c3ccccc3C(=O)O)C1)C2
InChIInChI=1S/C18H19N5O5/c19-13-12-7-18(28-14(12)22-17(20)21-13)8-23(5-6-27-9-18)15(24)10-3-1-2-4-11(10)16(25)26/h1-4H,5-9H2,(H,25,26)(H4,19,20,21,22)/t18-/m1/s1
InChIKeyOQBMQSYSWFWXHK-GOSISDBHSA-N
XLogP0.19
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid with MolForge

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Related Compounds

2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid
CID 129457980
2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid
CID 124984718
2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid
CID 110076221
1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one
CID 110144959
N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide
CID 110144974
N-[4-[[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]methyl]phenyl]acetamide
CID 124991911
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
(2,3-diaminophenyl)-morpholin-4-ylmethanone
CID 54188281
1-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-piperidine]-1'-yl)-2-[(3S)-piperidin-3-yl]ethanone
CID 124944163
2,6-dioxa-9-azaspiro[4.5]decan-9-yl(1H-indazol-7-yl)methanone
CID 127893301
4,6-dimethylpyrimidin-2-amine;phthalic acid
CID 68723987
(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 138382961

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid?
The IUPAC name of 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid (CID 124988864) is 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid.
What is the SMILES notation for 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid?
The canonical SMILES for 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid is Nc1nc(N)c2c(n1)O[C@]1(COCCN(C(=O)c3ccccc3C(=O)O)C1)C2.
What is the InChIKey of 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid?
The InChIKey is OQBMQSYSWFWXHK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19N5O5/c19-13-12-7-18(28-14(12)22-17(20)21-13)8-23(5-6-27-9-18)15(24)10-3-1-2-4-11(10)16(25)26/h1-4H,5-9H2,(H,25,26)(H4,19,20,21,22)/t18-/m1/s1.
What are the key properties of 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid?
2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid is sourced from PubChem (CID 124988864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).