cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone

C20H27N3O3 — CID 95782757

IUPACcyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone
SMILESCN(C)c1ccc2c(c1)OCCN2C(=O)[C@H]1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C20H27N3O3/c1-21(2)16-7-8-17-18(12-16)26-11-10-23(17)20(25)15-4-3-9-22(13-15)19(24)14-5-6-14/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3/t15-/m0/s1
InChIKeyONKYBNLUVHVHRV-HNNXBMFYSA-N
MW357.45 g/mol
LogP2.13
Rot. Bonds3

About cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone

cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone (PubChem CID 95782757) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone
PubChem CID95782757
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Namecyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone
SMILESCN(C)c1ccc2c(c1)OCCN2C(=O)[C@H]1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C20H27N3O3/c1-21(2)16-7-8-17-18(12-16)26-11-10-23(17)20(25)15-4-3-9-22(13-15)19(24)14-5-6-14/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3/t15-/m0/s1
InChIKeyONKYBNLUVHVHRV-HNNXBMFYSA-N
XLogP2.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone
CID 82285435
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 83762011
cyclopropyl-[3-(4-ethyl-2,3-dihydroquinoxaline-1-carbonyl)piperidin-1-yl]methanone
CID 56786660
1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95782754
1-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95782755
4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 109150257
[(1S,3R)-3-aminocyclopentyl]-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 124700230
2,3-dihydro-1,4-benzoxazin-4-yl(piperidin-4-yl)methanone;hydrochloride
CID 119293291
cyclopentyl-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
CID 95051296
(4-aminocyclohexyl)-[6-(dimethylamino)-2,3-dihydroindol-1-yl]methanone
CID 22591393
cyclohexyl-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methanone
CID 113078713

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone (CID 95782757) is cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone is CN(C)c1ccc2c(c1)OCCN2C(=O)[C@H]1CCCN(C(=O)C2CC2)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone?
The InChIKey is ONKYBNLUVHVHRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-21(2)16-7-8-17-18(12-16)26-11-10-23(17)20(25)15-4-3-9-22(13-15)19(24)14-5-6-14/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone has a molecular weight of 357.45 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95782757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).