1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

C28H33FN4O4 — CID 22871708

IUPAC1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2COc3ccc(F)cc3N(CC(=O)N3CCCC4(CCCC4)C3)C2=O)c1
InChIInChI=1S/C28H33FN4O4/c1-19-6-4-7-21(14-19)30-27(36)31-22-17-37-24-9-8-20(29)15-23(24)33(26(22)35)16-25(34)32-13-5-12-28(18-32)10-2-3-11-28/h4,6-9,14-15,22H,2-3,5,10-13,16-18H2,1H3,(H2,30,31,36)/t22-/m1/s1
InChIKeyNDJWIYRZQWDWFE-JOCHJYFZSA-N
MW508.59 g/mol
LogP4.23
Rot. Bonds4

About 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 22871708) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID22871708
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@@H]2COc3ccc(F)cc3N(CC(=O)N3CCCC4(CCCC4)C3)C2=O)c1
InChIInChI=1S/C28H33FN4O4/c1-19-6-4-7-21(14-19)30-27(36)31-22-17-37-24-9-8-20(29)15-23(24)33(26(22)35)16-25(34)32-13-5-12-28(18-32)10-2-3-11-28/h4,6-9,14-15,22H,2-3,5,10-13,16-18H2,1H3,(H2,30,31,36)/t22-/m1/s1
InChIKeyNDJWIYRZQWDWFE-JOCHJYFZSA-N
XLogP4.23
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea (CID 22871708) is 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@@H]2COc3ccc(F)cc3N(CC(=O)N3CCCC4(CCCC4)C3)C2=O)c1.
What is the InChIKey of 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is NDJWIYRZQWDWFE-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-19-6-4-7-21(14-19)30-27(36)31-22-17-37-24-9-8-20(29)15-23(24)33(26(22)35)16-25(34)32-13-5-12-28(18-32)10-2-3-11-28/h4,6-9,14-15,22H,2-3,5,10-13,16-18H2,1H3,(H2,30,31,36)/t22-/m1/s1.
What are the key properties of 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea?
1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 508.59 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-7-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 22871708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).