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

C29H28ClN5O3 — CID 154441168

IUPAC9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=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
InChIKeyFYTRHZNMCFXULJ-SFHVURJKSA-N
MW530.03 g/mol
LogP4.19
Rot. Bonds5

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 Name9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
PubChem CID154441168
Molecular FormulaC29H28ClN5O3
Molecular Weight530.03 g/mol
Exact Mass529.19
IUPAC Name9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=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
InChIKeyFYTRHZNMCFXULJ-SFHVURJKSA-N
XLogP4.19
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one
CID 155183311
4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
CID 118573671
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate
CID 118573787
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 118572648
tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572426
9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate
CID 19011677
9H-fluoren-9-ylmethyl N-[1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]carbamate
CID 71030032
2-[amino(cyclopropyl)methyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one
CID 118572384
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid
CID 154824867

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).