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

C24H23N5O5 — CID 129457980

IUPAC2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid
SMILESNc1nc(N)c2c(n1)O[C@@]1(COCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)C1)C2
InChIInChI=1S/C24H23N5O5/c25-19-18-11-24(34-20(18)28-23(26)27-19)12-29(9-10-33-13-24)21(30)16-7-3-1-5-14(16)15-6-2-4-8-17(15)22(31)32/h1-8H,9-13H2,(H,31,32)(H4,25,26,27,28)/t24-/m0/s1
InChIKeyRNOOJQNDBSDNQR-DEOSSOPVSA-N
MW461.48 g/mol
LogP1.85
Rot. Bonds3

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

2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid (PubChem CID 129457980) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid
PubChem CID129457980
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid
SMILESNc1nc(N)c2c(n1)O[C@@]1(COCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)C1)C2
InChIInChI=1S/C24H23N5O5/c25-19-18-11-24(34-20(18)28-23(26)27-19)12-29(9-10-33-13-24)21(30)16-7-3-1-5-14(16)15-6-2-4-8-17(15)22(31)32/h1-8H,9-13H2,(H,31,32)(H4,25,26,27,28)/t24-/m0/s1
InChIKeyRNOOJQNDBSDNQR-DEOSSOPVSA-N
XLogP1.85
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid
CID 124988864
2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid
CID 110076221
2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid
CID 124984718
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
(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
3-methyl-7-[2-(2-methylphenyl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56911386
(5R)-3-(4-chlorophenyl)-7-(2-phenylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125025104
4-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 70218339
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
1-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-piperidine]-1'-yl)-2-[(3S)-piperidin-3-yl]ethanone
CID 124944163

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid (CID 129457980) is 2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid is Nc1nc(N)c2c(n1)O[C@@]1(COCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)C1)C2.
What is the InChIKey of 2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid?
The InChIKey is RNOOJQNDBSDNQR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23N5O5/c25-19-18-11-24(34-20(18)28-23(26)27-19)12-29(9-10-33-13-24)21(30)16-7-3-1-5-14(16)15-6-2-4-8-17(15)22(31)32/h1-8H,9-13H2,(H,31,32)(H4,25,26,27,28)/t24-/m0/s1.
What are the key properties of 2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid?
2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid has a molecular weight of 461.48 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid is sourced from PubChem (CID 129457980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).