[1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

C28H27N3O4 — CID 67256153

IUPAC[1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC3CC3)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C28H27N3O4/c32-24-17-35-26-23(31(24)16-18-7-8-18)15-22(19-5-2-1-3-6-19)25(29-26)20-9-11-21(12-10-20)28(13-4-14-28)30-27(33)34/h1-3,5-6,9-12,15,18,30H,4,7-8,13-14,16-17H2,(H,33,34)
InChIKeyCKMQKCAIYBCDJZ-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.20
Rot. Bonds6

About [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 67256153) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID67256153
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name[1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC3CC3)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C28H27N3O4/c32-24-17-35-26-23(31(24)16-18-7-8-18)15-22(19-5-2-1-3-6-19)25(29-26)20-9-11-21(12-10-20)28(13-4-14-28)30-27(33)34/h1-3,5-6,9-12,15,18,30H,4,7-8,13-14,16-17H2,(H,33,34)
InChIKeyCKMQKCAIYBCDJZ-UHFFFAOYSA-N
XLogP5.20
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid (CID 67256153) is [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(CC3CC3)C(=O)CO4)cc2)CCC1.
What is the InChIKey of [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is CKMQKCAIYBCDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c32-24-17-35-26-23(31(24)16-18-7-8-18)15-22(19-5-2-1-3-6-19)25(29-26)20-9-11-21(12-10-20)28(13-4-14-28)30-27(33)34/h1-3,5-6,9-12,15,18,30H,4,7-8,13-14,16-17H2,(H,33,34).
What are the key properties of [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 469.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[1-(cyclopropylmethyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67256153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).