[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone

C21H25N3O2 — CID 97148569

IUPAC[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(N2CCCN(C(=O)[C@@H]3COc4ccccc4C3)CC2)ccn1
InChIInChI=1S/C21H25N3O2/c1-16-13-19(7-8-22-16)23-9-4-10-24(12-11-23)21(25)18-14-17-5-2-3-6-20(17)26-15-18/h2-3,5-8,13,18H,4,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyRJRQVCIYDNRUEK-SFHVURJKSA-N
MW351.45 g/mol
LogP2.68
Rot. Bonds2

About [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone

[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone (PubChem CID 97148569) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
PubChem CID97148569
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(N2CCCN(C(=O)[C@@H]3COc4ccccc4C3)CC2)ccn1
InChIInChI=1S/C21H25N3O2/c1-16-13-19(7-8-22-16)23-9-4-10-24(12-11-23)21(25)18-14-17-5-2-3-6-20(17)26-15-18/h2-3,5-8,13,18H,4,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyRJRQVCIYDNRUEK-SFHVURJKSA-N
XLogP2.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 97139467
[(3R)-3,4-dihydro-2H-chromen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 95375095
3,4-dihydro-2H-chromen-2-yl-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 70710470
[(3R)-3,4-dihydro-2H-chromen-3-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 97137307
3,4-dihydro-2H-chromen-3-yl-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 134022339
3,4-dihydro-2H-chromen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18093513
3,4-dihydro-2H-chromen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22578090
3,4-dihydro-2H-chromen-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126887564
[(2R)-1-methylazepan-2-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 97189052
2-[4-(3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 72844348
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 97138813
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone (CID 97148569) is [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone is Cc1cc(N2CCCN(C(=O)[C@@H]3COc4ccccc4C3)CC2)ccn1.
What is the InChIKey of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RJRQVCIYDNRUEK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-13-19(7-8-22-16)23-9-4-10-24(12-11-23)21(25)18-14-17-5-2-3-6-20(17)26-15-18/h2-3,5-8,13,18H,4,9-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone?
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 97148569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).