(5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine

C23H27BrN6O2 — CID 167917095

IUPAC(5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine
SMILESBrc1ccc2nc(N3CCCC(c4cnc[nH]4)C3)nc(N3CCO[C@@H]4COC[C@@H]4C3)c2c1
InChIInChI=1S/C23H27BrN6O2/c24-17-3-4-19-18(8-17)22(29-6-7-32-21-13-31-12-16(21)11-29)28-23(27-19)30-5-1-2-15(10-30)20-9-25-14-26-20/h3-4,8-9,14-16,21H,1-2,5-7,10-13H2,(H,25,26)/t15?,16-,21+/m0/s1
InChIKeyYEDKUHUHGQBYDN-XLHBHFNASA-N
MW499.41 g/mol
LogP3.35
Rot. Bonds3

About (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine

(5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine (PubChem CID 167917095) has the molecular formula C23H27BrN6O2 and a molecular weight of 499.41 g/mol. Its IUPAC name is (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine
PubChem CID167917095
Molecular FormulaC23H27BrN6O2
Molecular Weight499.41 g/mol
Exact Mass498.14
IUPAC Name(5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine
SMILESBrc1ccc2nc(N3CCCC(c4cnc[nH]4)C3)nc(N3CCO[C@@H]4COC[C@@H]4C3)c2c1
InChIInChI=1S/C23H27BrN6O2/c24-17-3-4-19-18(8-17)22(29-6-7-32-21-13-31-12-16(21)11-29)28-23(27-19)30-5-1-2-15(10-30)20-9-25-14-26-20/h3-4,8-9,14-16,21H,1-2,5-7,10-13H2,(H,25,26)/t15?,16-,21+/m0/s1
InChIKeyYEDKUHUHGQBYDN-XLHBHFNASA-N
XLogP3.35
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine with MolForge

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Launch Full Analysis

Related Compounds

1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 21003304
6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole
CID 70141450
2-[1-(6-bromoquinazolin-4-yl)piperidin-3-yl]acetamide
CID 133356012
[(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol
CID 167559526
5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
CID 155235096
6-(6-bromo-2,3-dimethylquinolin-4-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364331
3-[2-[3-(1H-imidazol-5-yl)piperidin-1-yl]-4-pyridinyl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 139357677
6-bromo-1,10-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaene-3-carboxylic acid
CID 43121522
6-bromo-4-piperidin-1-yl-2-pyridin-3-ylquinazoline
CID 71274573
(4aR)-6-(6-bromoquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
CID 175436291
6-(difluoromethyl)-3-[6-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 139357615
(Z)-1,1,1-trifluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139358582

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine (CID 167917095) is (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine is Brc1ccc2nc(N3CCCC(c4cnc[nH]4)C3)nc(N3CCO[C@@H]4COC[C@@H]4C3)c2c1.
What is the InChIKey of (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine?
The InChIKey is YEDKUHUHGQBYDN-XLHBHFNASA-N. The full InChI is InChI=1S/C23H27BrN6O2/c24-17-3-4-19-18(8-17)22(29-6-7-32-21-13-31-12-16(21)11-29)28-23(27-19)30-5-1-2-15(10-30)20-9-25-14-26-20/h3-4,8-9,14-16,21H,1-2,5-7,10-13H2,(H,25,26)/t15?,16-,21+/m0/s1.
What are the key properties of (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine?
(5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine has a molecular weight of 499.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-4-[6-bromo-2-[3-(1H-imidazol-5-yl)piperidin-1-yl]quinazolin-4-yl]-3,5,5a,6,8,8a-hexahydro-2H-furo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 167917095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).