6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one

C29H26N4O2 — CID 53262056

IUPAC6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESNC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(Cc3ccncc3)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C29H26N4O2/c30-29(13-4-14-29)23-9-7-22(8-10-23)27-24(21-5-2-1-3-6-21)17-25-28(32-27)35-19-26(34)33(25)18-20-11-15-31-16-12-20/h1-3,5-12,15-17H,4,13-14,18-19,30H2
InChIKeyMLUIDWFMONXGGW-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.07
Rot. Bonds5

About 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one

6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 53262056) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID53262056
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESNC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(Cc3ccncc3)C(=O)CO4)cc2)CCC1
InChIInChI=1S/C29H26N4O2/c30-29(13-4-14-29)23-9-7-22(8-10-23)27-24(21-5-2-1-3-6-21)17-25-28(32-27)35-19-26(34)33(25)18-20-11-15-31-16-12-20/h1-3,5-12,15-17H,4,13-14,18-19,30H2
InChIKeyMLUIDWFMONXGGW-UHFFFAOYSA-N
XLogP5.07
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one (CID 53262056) is 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one is NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(Cc3ccncc3)C(=O)CO4)cc2)CCC1.
What is the InChIKey of 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is MLUIDWFMONXGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c30-29(13-4-14-29)23-9-7-22(8-10-23)27-24(21-5-2-1-3-6-21)17-25-28(32-27)35-19-26(34)33(25)18-20-11-15-31-16-12-20/h1-3,5-12,15-17H,4,13-14,18-19,30H2.
What are the key properties of 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one?
6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 462.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 53262056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).