3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one

C33H34ClN5O3 — CID 123478688

IUPAC3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one
SMILESCCC1=C(Nc2ccc(C3CN(C)CCO3)cc2)N=c2c(cc(-c3ccc(-c4cnco4)cc3Cl)c(=O)n2CC)=CC1
InChIInChI=1S/C33H34ClN5O3/c1-4-21-6-7-24-16-27(26-13-10-23(17-28(26)34)29-18-35-20-42-29)33(40)39(5-2)32(24)37-31(21)36-25-11-8-22(9-12-25)30-19-38(3)14-15-41-30/h7-13,16-18,20,30,36H,4-6,14-15,19H2,1-3H3
InChIKeyOFRASJCONOEUCC-UHFFFAOYSA-N
MW584.12 g/mol
LogP5.38
Rot. Bonds7

About 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one

3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one (PubChem CID 123478688) has the molecular formula C33H34ClN5O3 and a molecular weight of 584.12 g/mol. Its IUPAC name is 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one.

Molecular Properties

Compound Name3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one
PubChem CID123478688
Molecular FormulaC33H34ClN5O3
Molecular Weight584.12 g/mol
Exact Mass583.24
IUPAC Name3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one
SMILESCCC1=C(Nc2ccc(C3CN(C)CCO3)cc2)N=c2c(cc(-c3ccc(-c4cnco4)cc3Cl)c(=O)n2CC)=CC1
InChIInChI=1S/C33H34ClN5O3/c1-4-21-6-7-24-16-27(26-13-10-23(17-28(26)34)29-18-35-20-42-29)33(40)39(5-2)32(24)37-31(21)36-25-11-8-22(9-12-25)30-19-38(3)14-15-41-30/h7-13,16-18,20,30,36H,4-6,14-15,19H2,1-3H3
InChIKeyOFRASJCONOEUCC-UHFFFAOYSA-N
XLogP5.38
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one?
The IUPAC name of 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one (CID 123478688) is 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one.
What is the SMILES notation for 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one?
The canonical SMILES for 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one is CCC1=C(Nc2ccc(C3CN(C)CCO3)cc2)N=c2c(cc(-c3ccc(-c4cnco4)cc3Cl)c(=O)n2CC)=CC1.
What is the InChIKey of 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one?
The InChIKey is OFRASJCONOEUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O3/c1-4-21-6-7-24-16-27(26-13-10-23(17-28(26)34)29-18-35-20-42-29)33(40)39(5-2)32(24)37-31(21)36-25-11-8-22(9-12-25)30-19-38(3)14-15-41-30/h7-13,16-18,20,30,36H,4-6,14-15,19H2,1-3H3.
What are the key properties of 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one?
3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one has a molecular weight of 584.12 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(1,3-oxazol-5-yl)phenyl]-1,7-diethyl-8-[4-(4-methylmorpholin-2-yl)anilino]-6H-pyrido[2,3-b]azepin-2-one is sourced from PubChem (CID 123478688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).