1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea

C25H29N5O6 — CID 22871707

IUPAC1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea
SMILESCC1(C)CCCN(C(=O)CN2C(=O)[C@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)COc3ccccc32)C1
InChIInChI=1S/C25H29N5O6/c1-25(2)12-5-13-28(16-25)22(31)14-29-20-6-3-4-7-21(20)36-15-19(23(29)32)27-24(33)26-17-8-10-18(11-9-17)30(34)35/h3-4,6-11,19H,5,12-16H2,1-2H3,(H2,26,27,33)/t19-/m1/s1
InChIKeyRDMILNGHRWZTED-LJQANCHMSA-N
MW495.54 g/mol
LogP3.16
Rot. Bonds5

About 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea

1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea (PubChem CID 22871707) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea
PubChem CID22871707
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea
SMILESCC1(C)CCCN(C(=O)CN2C(=O)[C@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)COc3ccccc32)C1
InChIInChI=1S/C25H29N5O6/c1-25(2)12-5-13-28(16-25)22(31)14-29-20-6-3-4-7-21(20)36-15-19(23(29)32)27-24(33)26-17-8-10-18(11-9-17)30(34)35/h3-4,6-11,19H,5,12-16H2,1-2H3,(H2,26,27,33)/t19-/m1/s1
InChIKeyRDMILNGHRWZTED-LJQANCHMSA-N
XLogP3.16
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea (CID 22871707) is 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea is CC1(C)CCCN(C(=O)CN2C(=O)[C@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)COc3ccccc32)C1.
What is the InChIKey of 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea?
The InChIKey is RDMILNGHRWZTED-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-25(2)12-5-13-28(16-25)22(31)14-29-20-6-3-4-7-21(20)36-15-19(23(29)32)27-24(33)26-17-8-10-18(11-9-17)30(34)35/h3-4,6-11,19H,5,12-16H2,1-2H3,(H2,26,27,33)/t19-/m1/s1.
What are the key properties of 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea?
1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea has a molecular weight of 495.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 22871707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).