1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one

About 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164545790) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID	164545790
Molecular Formula	C28H36N6O3
Molecular Weight	504.64 g/mol
Exact Mass	504.28
IUPAC Name	1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one
SMILES	C=CC(=O)N1CC(N2C3CCC2CC(c2ccc4c(c2)Nc2ncnc(N(CC)CCO)c2CO4)C3)C1
InChI	InChI=1S/C28H36N6O3/c1-3-26(36)33-14-22(15-33)34-20-6-7-21(34)12-19(11-20)18-5-8-25-24(13-18)31-27-23(16-37-25)28(30-17-29-27)32(4-2)9-10-35/h3,5,8,13,17,19-22,35H,1,4,6-7,9-12,14-16H2,2H3,(H,29,30,31)
InChIKey	QYIYBRPJCGOXNR-UHFFFAOYSA-N
XLogP	3.04
TPSA	94.06 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one (CID 164545790) is 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2C3CCC2CC(c2ccc4c(c2)Nc2ncnc(N(CC)CCO)c2CO4)C3)C1.

What is the InChIKey of 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is QYIYBRPJCGOXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-3-26(36)33-14-22(15-33)34-20-6-7-21(34)12-19(11-20)18-5-8-25-24(13-18)31-27-23(16-37-25)28(30-17-29-27)32(4-2)9-10-35/h3,5,8,13,17,19-22,35H,1,4,6-7,9-12,14-16H2,2H3,(H,29,30,31).

What are the key properties of 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 504.64 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-[ethyl(2-hydroxyethyl)amino]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).