1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

C17H18ClN5O — CID 56884023

IUPAC1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(-c3ccc(Cl)cc3)nc3c2CNC3)CCN1
InChIInChI=1S/C17H18ClN5O/c18-12-3-1-11(2-4-12)16-21-14-10-19-9-13(14)17(22-16)23-7-5-15(24)20-6-8-23/h1-4,19H,5-10H2,(H,20,24)
InChIKeyNDEWOPCVPAQDOH-UHFFFAOYSA-N
MW343.82 g/mol
LogP1.73
Rot. Bonds2

About 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 56884023) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID56884023
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(-c3ccc(Cl)cc3)nc3c2CNC3)CCN1
InChIInChI=1S/C17H18ClN5O/c18-12-3-1-11(2-4-12)16-21-14-10-19-9-13(14)17(22-16)23-7-5-15(24)20-6-8-23/h1-4,19H,5-10H2,(H,20,24)
InChIKeyNDEWOPCVPAQDOH-UHFFFAOYSA-N
XLogP1.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one (CID 56884023) is 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one is O=C1CCN(c2nc(-c3ccc(Cl)cc3)nc3c2CNC3)CCN1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is NDEWOPCVPAQDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c18-12-3-1-11(2-4-12)16-21-14-10-19-9-13(14)17(22-16)23-7-5-15(24)20-6-8-23/h1-4,19H,5-10H2,(H,20,24).
What are the key properties of 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one?
1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 343.82 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 56884023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).