N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide

C19H25N3O5 — CID 47032814

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H25N3O5/c23-18(16-3-1-10-26-16)21-6-8-22(9-7-21)19(24)20-14-4-5-15-17(13-14)27-12-2-11-25-15/h4-5,13,16H,1-3,6-12H2,(H,20,24)
InChIKeyGGKLLVXGXVIVLK-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.70
Rot. Bonds2

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide (PubChem CID 47032814) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
PubChem CID47032814
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H25N3O5/c23-18(16-3-1-10-26-16)21-6-8-22(9-7-21)19(24)20-14-4-5-15-17(13-14)27-12-2-11-25-15/h4-5,13,16H,1-3,6-12H2,(H,20,24)
InChIKeyGGKLLVXGXVIVLK-UHFFFAOYSA-N
XLogP1.70
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxolane-2-carboxamide
CID 9451672
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 2476720
4-(oxolane-2-carbonyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 4983411
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 757856
4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 112825512
N-(4-methylphenyl)-4-[(2R)-oxetane-2-carbonyl]piperazine-1-carboxamide
CID 97247477
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
N-[6-(diethylamino)-3-pyridinyl]-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 94168440
N-[6-(diethylamino)-3-pyridinyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 94168439

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide (CID 47032814) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is GGKLLVXGXVIVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c23-18(16-3-1-10-26-16)21-6-8-22(9-7-21)19(24)20-14-4-5-15-17(13-14)27-12-2-11-25-15/h4-5,13,16H,1-3,6-12H2,(H,20,24).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 47032814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).