tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C25H30FN5O5 — CID 118571662

IUPACtert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](c1nc2c(F)cccc2c(=O)n1-c1cccc(NC(=O)NCCCO)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H30FN5O5/c1-15(31(24(35)36)25(2,3)4)21-29-20-18(10-6-11-19(20)26)22(33)30(21)17-9-5-8-16(14-17)28-23(34)27-12-7-13-32/h5-6,8-11,14-15,32H,7,12-13H2,1-4H3,(H,35,36)(H2,27,28,34)/t15-/m0/s1
InChIKeyRUPXROLQCJSCHQ-HNNXBMFYSA-N
MW499.54 g/mol
LogP3.87
Rot. Bonds7

About tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571662) has the molecular formula C25H30FN5O5 and a molecular weight of 499.54 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
PubChem CID118571662
Molecular FormulaC25H30FN5O5
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Nametert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](c1nc2c(F)cccc2c(=O)n1-c1cccc(NC(=O)NCCCO)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H30FN5O5/c1-15(31(24(35)36)25(2,3)4)21-29-20-18(10-6-11-19(20)26)22(33)30(21)17-9-5-8-16(14-17)28-23(34)27-12-7-13-32/h5-6,8-11,14-15,32H,7,12-13H2,1-4H3,(H,35,36)(H2,27,28,34)/t15-/m0/s1
InChIKeyRUPXROLQCJSCHQ-HNNXBMFYSA-N
XLogP3.87
TPSA136.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[2-(1-aminoethyl)-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 118571784
tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571830
tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid
CID 118276359
1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 118571871
1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556694
tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571786
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571553
1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
CID 118571313
tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571448
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571449
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118571662) is tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is C[C@@H](c1nc2c(F)cccc2c(=O)n1-c1cccc(NC(=O)NCCCO)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is RUPXROLQCJSCHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30FN5O5/c1-15(31(24(35)36)25(2,3)4)21-29-20-18(10-6-11-19(20)26)22(33)30(21)17-9-5-8-16(14-17)28-23(34)27-12-7-13-32/h5-6,8-11,14-15,32H,7,12-13H2,1-4H3,(H,35,36)(H2,27,28,34)/t15-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 499.54 g/mol, XLogP of 3.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).