(2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

C17H21ClN6O — CID 47529934

IUPAC(2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(Cc2nnnn2C2CC2)CC1
InChIInChI=1S/C17H21ClN6O/c18-15-5-2-1-4-14(15)17(25)23-9-3-8-22(10-11-23)12-16-19-20-21-24(16)13-6-7-13/h1-2,4-5,13H,3,6-12H2
InChIKeyDSYHYRVJYRJWST-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.01
Rot. Bonds4

About (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

(2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 47529934) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID47529934
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name(2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(Cc2nnnn2C2CC2)CC1
InChIInChI=1S/C17H21ClN6O/c18-15-5-2-1-4-14(15)17(25)23-9-3-8-22(10-11-23)12-16-19-20-21-24(16)13-6-7-13/h1-2,4-5,13H,3,6-12H2
InChIKeyDSYHYRVJYRJWST-UHFFFAOYSA-N
XLogP2.01
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 47529934) is (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1Cl)N1CCCN(Cc2nnnn2C2CC2)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is DSYHYRVJYRJWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O/c18-15-5-2-1-4-14(15)17(25)23-9-3-8-22(10-11-23)12-16-19-20-21-24(16)13-6-7-13/h1-2,4-5,13H,3,6-12H2.
What are the key properties of (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
(2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 360.85 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 47529934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).