1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C14H21N3O2S — CID 97369108

IUPAC1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCS(=O)(=O)N1CCN(CC2CC2)c2ncccc2C1
InChIInChI=1S/C14H21N3O2S/c1-2-20(18,19)17-9-8-16(10-12-5-6-12)14-13(11-17)4-3-7-15-14/h3-4,7,12H,2,5-6,8-11H2,1H3
InChIKeyLVEZAXBNEPVSSD-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.46
Rot. Bonds4

About 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97369108) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97369108
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCS(=O)(=O)N1CCN(CC2CC2)c2ncccc2C1
InChIInChI=1S/C14H21N3O2S/c1-2-20(18,19)17-9-8-16(10-12-5-6-12)14-13(11-17)4-3-7-15-14/h3-4,7,12H,2,5-6,8-11H2,1H3
InChIKeyLVEZAXBNEPVSSD-UHFFFAOYSA-N
XLogP1.46
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97369108) is 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is CCS(=O)(=O)N1CCN(CC2CC2)c2ncccc2C1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is LVEZAXBNEPVSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-20(18,19)17-9-8-16(10-12-5-6-12)14-13(11-17)4-3-7-15-14/h3-4,7,12H,2,5-6,8-11H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 295.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97369108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).