(1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide

C20H20BrN3O — CID 171353749

IUPAC(1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CCC2=Nc3ccc(Br)cc3CN21
InChIInChI=1S/C20H20BrN3O/c21-16-6-7-17-15(12-16)13-24-18(8-9-19(24)23-17)20(25)22-11-10-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2,(H,22,25)/t18-/m0/s1
InChIKeyAYQBVCPQDPHLGN-SFHVURJKSA-N
MW398.30 g/mol
LogP3.82
Rot. Bonds4

About (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide

(1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide (PubChem CID 171353749) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide
PubChem CID171353749
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name(1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CCC2=Nc3ccc(Br)cc3CN21
InChIInChI=1S/C20H20BrN3O/c21-16-6-7-17-15(12-16)13-24-18(8-9-19(24)23-17)20(25)22-11-10-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2,(H,22,25)/t18-/m0/s1
InChIKeyAYQBVCPQDPHLGN-SFHVURJKSA-N
XLogP3.82
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide?
The IUPAC name of (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide (CID 171353749) is (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide.
What is the SMILES notation for (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide?
The canonical SMILES for (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide is O=C(NCCc1ccccc1)[C@@H]1CCC2=Nc3ccc(Br)cc3CN21.
What is the InChIKey of (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide?
The InChIKey is AYQBVCPQDPHLGN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20BrN3O/c21-16-6-7-17-15(12-16)13-24-18(8-9-19(24)23-17)20(25)22-11-10-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2,(H,22,25)/t18-/m0/s1.
What are the key properties of (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide?
(1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide has a molecular weight of 398.30 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-bromo-N-(2-phenylethyl)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide is sourced from PubChem (CID 171353749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).