3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one

C19H30N4O2 — CID 95561244

About 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one

3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one (PubChem CID 95561244) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
• PubChem CID: 95561244
• Molecular Formula: C19H30N4O2
• Molecular Weight: 346.48 g/mol
• Exact Mass: 346.24
• IUPAC Name: 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
• SMILES: CC(C)[C@@H]1CN(C(=O)CCc2ccc(=O)[nH]n2)CCCN1CC1CC1
• InChI: InChI=1S/C19H30N4O2/c1-14(2)17-13-23(11-3-10-22(17)12-15-4-5-15)19(25)9-7-16-6-8-18(24)21-20-16/h6,8,14-15,17H,3-5,7,9-13H2,1-2H3,(H,21,24)/t17-/m0/s1
• InChIKey: JKHVKWKZPZXIQY-KRWDZBQOSA-N
• XLogP: 1.67
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.48
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one?

The IUPAC name of 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one (CID 95561244) is 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one.

What is the SMILES notation for 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one?

The canonical SMILES for 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one is CC(C)[C@@H]1CN(C(=O)CCc2ccc(=O)[nH]n2)CCCN1CC1CC1.

What is the InChIKey of 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one?

The InChIKey is JKHVKWKZPZXIQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)17-13-23(11-3-10-22(17)12-15-4-5-15)19(25)9-7-16-6-8-18(24)21-20-16/h6,8,14-15,17H,3-5,7,9-13H2,1-2H3,(H,21,24)/t17-/m0/s1.

What are the key properties of 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one?

3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one has a molecular weight of 346.48 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one is sourced from PubChem (CID 95561244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).