4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one

C22H22BrFN4O — CID 156548432

IUPAC4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(Br)c2F)c2cc3c(cc2n1)C(C)(C)C(=O)N3C
InChIInChI=1S/C22H22BrFN4O/c1-11(13-7-6-8-16(23)19(13)24)25-20-14-9-18-15(10-17(14)26-12(2)27-20)22(3,4)21(29)28(18)5/h6-11H,1-5H3,(H,25,26,27)/t11-/m1/s1
InChIKeySNUUWVIOZTWQHM-LLVKDONJSA-N
MW457.35 g/mol
LogP5.27
Rot. Bonds3

About 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one

4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one (PubChem CID 156548432) has the molecular formula C22H22BrFN4O and a molecular weight of 457.35 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one
PubChem CID156548432
Molecular FormulaC22H22BrFN4O
Molecular Weight457.35 g/mol
Exact Mass456.10
IUPAC Name4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(Br)c2F)c2cc3c(cc2n1)C(C)(C)C(=O)N3C
InChIInChI=1S/C22H22BrFN4O/c1-11(13-7-6-8-16(23)19(13)24)25-20-14-9-18-15(10-17(14)26-12(2)27-20)22(3,4)21(29)28(18)5/h6-11H,1-5H3,(H,25,26,27)/t11-/m1/s1
InChIKeySNUUWVIOZTWQHM-LLVKDONJSA-N
XLogP5.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one
CID 156537206
(8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 156548116
4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2,6,9,9-tetramethyl-8H-pyrido[2,3-g]quinazolin-7-one
CID 156537604
(8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175813141
ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate
CID 156547656
(8S)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-(2-methoxyethyl)-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 156548157
4'-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2',6'-dimethylspiro[oxane-4,8'-pyrrolo[2,3-g]quinazoline]-7'-one
CID 175593873
(8R)-4-[[(1R)-1-[3-[(2R)-3-(dimethylamino)-1,1-difluoro-2-hydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175813215
4-[[(1R)-1-[3-[(2R)-3-(dimethylamino)-1,1-difluoro-2-hydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175843694
N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 166073130
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 167310852
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]ethanol
CID 156547605

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one?
The IUPAC name of 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one (CID 156548432) is 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one.
What is the SMILES notation for 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one?
The canonical SMILES for 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one is Cc1nc(N[C@H](C)c2cccc(Br)c2F)c2cc3c(cc2n1)C(C)(C)C(=O)N3C.
What is the InChIKey of 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one?
The InChIKey is SNUUWVIOZTWQHM-LLVKDONJSA-N. The full InChI is InChI=1S/C22H22BrFN4O/c1-11(13-7-6-8-16(23)19(13)24)25-20-14-9-18-15(10-17(14)26-12(2)27-20)22(3,4)21(29)28(18)5/h6-11H,1-5H3,(H,25,26,27)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one?
4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one has a molecular weight of 457.35 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one is sourced from PubChem (CID 156548432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).