[(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H25N7O — CID 67173533

IUPAC[(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1CCN(c2ncc3c(n2)CCC3)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H25N7O/c1-16-9-12-27(22-23-15-17-5-4-7-19(17)26-22)13-14-28(16)21(30)18-6-2-3-8-20(18)29-24-10-11-25-29/h2-3,6,8,10-11,15-16H,4-5,7,9,12-14H2,1H3/t16-/m0/s1
InChIKeyLJCVDYMLRMYMHW-INIZCTEOSA-N
MW403.49 g/mol
LogP2.29
Rot. Bonds3

About [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 67173533) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID67173533
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name[(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1CCN(c2ncc3c(n2)CCC3)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H25N7O/c1-16-9-12-27(22-23-15-17-5-4-7-19(17)26-22)13-14-28(16)21(30)18-6-2-3-8-20(18)29-24-10-11-25-29/h2-3,6,8,10-11,15-16H,4-5,7,9,12-14H2,1H3/t16-/m0/s1
InChIKeyLJCVDYMLRMYMHW-INIZCTEOSA-N
XLogP2.29
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 67173533) is [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1CCN(c2ncc3c(n2)CCC3)CCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is LJCVDYMLRMYMHW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7O/c1-16-9-12-27(22-23-15-17-5-4-7-19(17)26-22)13-14-28(16)21(30)18-6-2-3-8-20(18)29-24-10-11-25-29/h2-3,6,8,10-11,15-16H,4-5,7,9,12-14H2,1H3/t16-/m0/s1.
What are the key properties of [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 403.49 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67173533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).