(E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one

C35H45N5O3 — CID 165114219

IUPAC(E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one
SMILESC#CCCN(C)C/C=C/C(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3nccc(C5CCOCC5)c3[C@H](C)O4)CC2)C1
InChIInChI=1S/C35H45N5O3/c1-4-5-16-38(3)17-6-7-33(41)40-23-29(24-40)39-18-11-26(12-19-39)28-8-9-32-31(22-28)37-35-34(25(2)43-32)30(10-15-36-35)27-13-20-42-21-14-27/h1,6-10,15,22,25-27,29H,5,11-14,16-21,23-24H2,2-3H3,(H,36,37)/b7-6+/t25-/m0/s1
InChIKeyIWGMUVAHAGDGSJ-NPJCXYKHSA-N
MW583.78 g/mol
LogP5.07
Rot. Bonds8

About (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one

(E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one (PubChem CID 165114219) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one
PubChem CID165114219
Molecular FormulaC35H45N5O3
Molecular Weight583.78 g/mol
Exact Mass583.35
IUPAC Name(E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one
SMILESC#CCCN(C)C/C=C/C(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3nccc(C5CCOCC5)c3[C@H](C)O4)CC2)C1
InChIInChI=1S/C35H45N5O3/c1-4-5-16-38(3)17-6-7-33(41)40-23-29(24-40)39-18-11-26(12-19-39)28-8-9-32-31(22-28)37-35-34(25(2)43-32)30(10-15-36-35)27-13-20-42-21-14-27/h1,6-10,15,22,25-27,29H,5,11-14,16-21,23-24H2,2-3H3,(H,36,37)/b7-6+/t25-/m0/s1
InChIKeyIWGMUVAHAGDGSJ-NPJCXYKHSA-N
XLogP5.07
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one (CID 165114219) is (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one is C#CCCN(C)C/C=C/C(=O)N1CC(N2CCC(c3ccc4c(c3)Nc3nccc(C5CCOCC5)c3[C@H](C)O4)CC2)C1.
What is the InChIKey of (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one?
The InChIKey is IWGMUVAHAGDGSJ-NPJCXYKHSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-4-5-16-38(3)17-6-7-33(41)40-23-29(24-40)39-18-11-26(12-19-39)28-8-9-32-31(22-28)37-35-34(25(2)43-32)30(10-15-36-35)27-13-20-42-21-14-27/h1,6-10,15,22,25-27,29H,5,11-14,16-21,23-24H2,2-3H3,(H,36,37)/b7-6+/t25-/m0/s1.
What are the key properties of (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one?
(E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one has a molecular weight of 583.78 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[but-3-ynyl(methyl)amino]-1-[3-[4-[(5S)-5-methyl-4-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 165114219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).