9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate

C26H22BrN3O3 — CID 136643763

IUPAC9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate
SMILESO=C(NCCCc1nc2cc(Br)ccc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22BrN3O3/c27-16-11-12-21-23(14-16)29-24(30-25(21)31)10-5-13-28-26(32)33-15-22-19-8-3-1-6-17(19)18-7-2-4-9-20(18)22/h1-4,6-9,11-12,14,22H,5,10,13,15H2,(H,28,32)(H,29,30,31)
InChIKeyJGERRKDIVFMLQW-UHFFFAOYSA-N
MW504.38 g/mol
LogP5.16
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate (PubChem CID 136643763) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate
PubChem CID136643763
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate
SMILESO=C(NCCCc1nc2cc(Br)ccc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22BrN3O3/c27-16-11-12-21-23(14-16)29-24(30-25(21)31)10-5-13-28-26(32)33-15-22-19-8-3-1-6-17(19)18-7-2-4-9-20(18)22/h1-4,6-9,11-12,14,22H,5,10,13,15H2,(H,28,32)(H,29,30,31)
InChIKeyJGERRKDIVFMLQW-UHFFFAOYSA-N
XLogP5.16
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate (CID 136643763) is 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate is O=C(NCCCc1nc2cc(Br)ccc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate?
The InChIKey is JGERRKDIVFMLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c27-16-11-12-21-23(14-16)29-24(30-25(21)31)10-5-13-28-26(32)33-15-22-19-8-3-1-6-17(19)18-7-2-4-9-20(18)22/h1-4,6-9,11-12,14,22H,5,10,13,15H2,(H,28,32)(H,29,30,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate has a molecular weight of 504.38 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate is sourced from PubChem (CID 136643763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).