azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone

C22H29ClN2O3 — CID 8547957

IUPACazepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)CC1)N1CCCCCC1
InChIInChI=1S/C22H29ClN2O3/c23-19-5-6-20-17(14-19)13-18(15-28-20)22(27)25-11-7-16(8-12-25)21(26)24-9-3-1-2-4-10-24/h5-6,14,16,18H,1-4,7-13,15H2/t18-/m0/s1
InChIKeyJZXCCPXTHJXPRI-SFHVURJKSA-N
MW404.94 g/mol
LogP3.53
Rot. Bonds2

About azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 8547957) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
PubChem CID8547957
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Nameazepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)CC1)N1CCCCCC1
InChIInChI=1S/C22H29ClN2O3/c23-19-5-6-20-17(14-19)13-18(15-28-20)22(27)25-11-7-16(8-12-25)21(26)24-9-3-1-2-4-10-24/h5-6,14,16,18H,1-4,7-13,15H2/t18-/m0/s1
InChIKeyJZXCCPXTHJXPRI-SFHVURJKSA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
azepan-1-yl-[1-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]methanone
CID 41061706
2-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]acetamide
CID 94215472
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542766
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 126775379
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 8967651
ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
CID 51926919
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17417053
N-[1-(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)azetidin-3-yl]cyclobutanecarboxamide
CID 126795271
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768401
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 120657795
[2-(aminomethyl)pyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 119631032

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone (CID 8547957) is azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone is O=C(C1CCN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is JZXCCPXTHJXPRI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c23-19-5-6-20-17(14-19)13-18(15-28-20)22(27)25-11-7-16(8-12-25)21(26)24-9-3-1-2-4-10-24/h5-6,14,16,18H,1-4,7-13,15H2/t18-/m0/s1.
What are the key properties of azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 404.94 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 8547957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).