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Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C24H27ClFN5O4 — CID 118571451

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESCCNC(=O)Nc1cc(-n2c([C@H](C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)ccc1F
InChIInChI=1S/C24H27ClFN5O4/c1-6-27-22(33)29-18-12-14(10-11-16(18)26)30-20(13(2)31(23(34)35)24(3,4)5)28-17-9-7-8-15(25)19(17)21(30)32/h7-13H,6H2,1-5H3,(H,34,35)(H2,27,29,33)/t13-/m0/s1
InChIKeyBIACIKWFNAZKEW-ZDUSSCGKSA-N
MW503.96 g/mol
LogP5.16
Rot. Bonds5

About Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid

Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571451) has the molecular formula C24H27ClFN5O4 and a molecular weight of 503.96 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound NameTert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
PubChem CID118571451
Molecular FormulaC24H27ClFN5O4
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC Nametert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESCCNC(=O)Nc1cc(-n2c([C@H](C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)ccc1F
InChIInChI=1S/C24H27ClFN5O4/c1-6-27-22(33)29-18-12-14(10-11-16(18)26)30-20(13(2)31(23(34)35)24(3,4)5)28-17-9-7-8-15(25)19(17)21(30)32/h7-13H,6H2,1-5H3,(H,34,35)(H2,27,29,33)/t13-/m0/s1
InChIKeyBIACIKWFNAZKEW-ZDUSSCGKSA-N
XLogP5.16
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118571451) is tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is CCNC(=O)Nc1cc(-n2c([C@H](C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)ccc1F.
What is the InChIKey of Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is BIACIKWFNAZKEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27ClFN5O4/c1-6-27-22(33)29-18-12-14(10-11-16(18)26)30-20(13(2)31(23(34)35)24(3,4)5)28-17-9-7-8-15(25)19(17)21(30)32/h7-13H,6H2,1-5H3,(H,34,35)(H2,27,29,33)/t13-/m0/s1.
What are the key properties of Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 503.96 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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