[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone

C16H21IN2O — CID 95751596

IUPAC[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C16H21IN2O/c17-15-4-1-3-14(11-15)16(20)19-8-2-7-18(9-10-19)12-13-5-6-13/h1,3-4,11,13H,2,5-10,12H2
InChIKeyUDONLIBWUJXZBZ-UHFFFAOYSA-N
MW384.26 g/mol
LogP2.85
Rot. Bonds3

About [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone (PubChem CID 95751596) has the molecular formula C16H21IN2O and a molecular weight of 384.26 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
PubChem CID95751596
Molecular FormulaC16H21IN2O
Molecular Weight384.26 g/mol
Exact Mass384.07
IUPAC Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C16H21IN2O/c17-15-4-1-3-14(11-15)16(20)19-8-2-7-18(9-10-19)12-13-5-6-13/h1,3-4,11,13H,2,5-10,12H2
InChIKeyUDONLIBWUJXZBZ-UHFFFAOYSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
The IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone (CID 95751596) is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone is O=C(c1cccc(I)c1)N1CCCN(CC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
The InChIKey is UDONLIBWUJXZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O/c17-15-4-1-3-14(11-15)16(20)19-8-2-7-18(9-10-19)12-13-5-6-13/h1,3-4,11,13H,2,5-10,12H2.
What are the key properties of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone has a molecular weight of 384.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 95751596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).