1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen

C29H36N6O2 — CID 165114250

About 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen

1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen (PubChem CID 165114250) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen
• PubChem CID: 165114250
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen
• SMILES: C=CC(=O)N1CC[C@@H](N2CCC(c3cc(C)c4c(c3)Nc3nccc(-c5cnn(C)c5)c3CO4)CC2)C1.[H][H]
• InChI: InChI=1S/C29H34N6O2.H2/c1-4-27(36)35-12-8-23(17-35)34-10-6-20(7-11-34)21-13-19(2)28-26(14-21)32-29-25(18-37-28)24(5-9-30-29)22-15-31-33(3)16-22;/h4-5,9,13-16,20,23H,1,6-8,10-12,17-18H2,2-3H3,(H,30,32);1H/t23-;/m1./s1
• InChIKey: CIAFVRVINJUGNA-GNAFDRTKSA-N
• XLogP: 4.64
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen?

The IUPAC name of 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen (CID 165114250) is 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen.

What is the SMILES notation for 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen?

The canonical SMILES for 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen is C=CC(=O)N1CC[C@@H](N2CCC(c3cc(C)c4c(c3)Nc3nccc(-c5cnn(C)c5)c3CO4)CC2)C1.[H][H].

What is the InChIKey of 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen?

The InChIKey is CIAFVRVINJUGNA-GNAFDRTKSA-N. The full InChI is InChI=1S/C29H34N6O2.H2/c1-4-27(36)35-12-8-23(17-35)34-10-6-20(7-11-34)21-13-19(2)28-26(14-21)32-29-25(18-37-28)24(5-9-30-29)22-15-31-33(3)16-22;/h4-5,9,13-16,20,23H,1,6-8,10-12,17-18H2,2-3H3,(H,30,32);1H/t23-;/m1./s1.

What are the key properties of 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen?

1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen has a molecular weight of 500.65 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-[7-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 165114250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).