9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate

C₂₉H₂₈ClN₅O₃ — CID 154441168

About 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate

9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate (PubChem CID 154441168) has the molecular formula C₂₉H₂₈ClN₅O₃ and a molecular weight of 530.03 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
• PubChem CID: 154441168
• Molecular Formula: C₂₉H₂₈ClN₅O₃
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.19
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
• SMILES: C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1
• InChI: InChI=1S/C29H28ClN5O3/c1-18(27-33-25-12-6-11-24(30)26(25)28(36)35(27)34-15-13-31-14-16-34)32-29(37)38-17-23-21-9-4-2-7-19(21)20-8-3-5-10-22(20)23/h2-12,18,23,31H,13-17H2,1H3,(H,32,37)/t18-/m0/s1
• InChIKey: FYTRHZNMCFXULJ-SFHVURJKSA-N
• XLogP: 4.19
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate (CID 154441168) is 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate?

The InChIKey is FYTRHZNMCFXULJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c1-18(27-33-25-12-6-11-24(30)26(25)28(36)35(27)34-15-13-31-14-16-34)32-29(37)38-17-23-21-9-4-2-7-19(21)20-8-3-5-10-22(20)23/h2-12,18,23,31H,13-17H2,1H3,(H,32,37)/t18-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate?

9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate has a molecular weight of 530.03 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 154441168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154441168 — identifiers, structure, computed properties (public domain)

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