5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

C19H25N3O4 — CID 167868688

IUPAC5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2oc(=O)[nH]c2c1)N1CCN([C@@H]2CCCCC[C@H]2O)CC1
InChIInChI=1S/C19H25N3O4/c23-16-5-3-1-2-4-15(16)21-8-10-22(11-9-21)18(24)13-6-7-17-14(12-13)20-19(25)26-17/h6-7,12,15-16,23H,1-5,8-11H2,(H,20,25)/t15-,16-/m1/s1
InChIKeyGXVJYXLPMREZCI-HZPDHXFCSA-N
MW359.43 g/mol
LogP1.57
Rot. Bonds2

About 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 167868688) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID167868688
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2oc(=O)[nH]c2c1)N1CCN([C@@H]2CCCCC[C@H]2O)CC1
InChIInChI=1S/C19H25N3O4/c23-16-5-3-1-2-4-15(16)21-8-10-22(11-9-21)18(24)13-6-7-17-14(12-13)20-19(25)26-17/h6-7,12,15-16,23H,1-5,8-11H2,(H,20,25)/t15-,16-/m1/s1
InChIKeyGXVJYXLPMREZCI-HZPDHXFCSA-N
XLogP1.57
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110802394
5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 82062834
6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110807060
[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone
CID 74236011
N-(2,2-dimethylpropyl)-4-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxamide
CID 110812839
1,3-dihydro-2-benzofuran-5-yl-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 96500781
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
4-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]-1H-quinolin-2-one
CID 95759127
5-(8-oxo-2,7-diazaspiro[4.4]nonane-2-carbonyl)-3H-1,3-benzoxazol-2-one
CID 138999475
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 167868688) is 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is O=C(c1ccc2oc(=O)[nH]c2c1)N1CCN([C@@H]2CCCCC[C@H]2O)CC1.
What is the InChIKey of 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is GXVJYXLPMREZCI-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-16-5-3-1-2-4-15(16)21-8-10-22(11-9-21)18(24)13-6-7-17-14(12-13)20-19(25)26-17/h6-7,12,15-16,23H,1-5,8-11H2,(H,20,25)/t15-,16-/m1/s1.
What are the key properties of 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 359.43 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 167868688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).