(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen

C33H54BrFN4O3 — CID 172596142

IUPAC(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(F)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCOC[C@](C)(O)C3)c2\1.[H][H]
InChIInChI=1S/C33H52BrFN4O3.H2/c1-8-12-14-15-17-32(6,16-13-9-2)21-42-31-37-29-25(30(38-31)39-18-19-41-22-33(7,40)20-39)24(11-4)28(26(34)27(29)35)36-23(5)10-3;/h11,23,40H,8-10,12-22H2,1-7H3;1H/b24-11-,36-28-;/t23?,32?,33-;/m1./s1
InChIKeyTXABYSOQOGPSAC-QXBZCTHYSA-N
MW653.72 g/mol
LogP8.55
Rot. Bonds14

About (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen

(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen (PubChem CID 172596142) has the molecular formula C33H54BrFN4O3 and a molecular weight of 653.72 g/mol. Its IUPAC name is (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen.

Molecular Properties

Compound Name(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen
PubChem CID172596142
Molecular FormulaC33H54BrFN4O3
Molecular Weight653.72 g/mol
Exact Mass652.34
IUPAC Name(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(F)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCOC[C@](C)(O)C3)c2\1.[H][H]
InChIInChI=1S/C33H52BrFN4O3.H2/c1-8-12-14-15-17-32(6,16-13-9-2)21-42-31-37-29-25(30(38-31)39-18-19-41-22-33(7,40)20-39)24(11-4)28(26(34)27(29)35)36-23(5)10-3;/h11,23,40H,8-10,12-22H2,1-7H3;1H/b24-11-,36-28-;/t23?,32?,33-;/m1./s1
InChIKeyTXABYSOQOGPSAC-QXBZCTHYSA-N
XLogP8.55
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen with MolForge

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Related Compounds

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172595984
(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172596164
4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596578
(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596143
4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596276
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methylheptoxy)-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;sulfane
CID 172595981
(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 172595989
1-[6-Bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol
CID 172596005
(Z)-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine;hydrate
CID 172596007
4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596034
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;sulfane
CID 172596103
4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane
CID 172596133

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen?
The IUPAC name of (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen (CID 172596142) is (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen.
What is the SMILES notation for (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen?
The canonical SMILES for (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen is C/C=C1C(=N\C(C)CC)\C(Br)=C(F)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCOC[C@](C)(O)C3)c2\1.[H][H].
What is the InChIKey of (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen?
The InChIKey is TXABYSOQOGPSAC-QXBZCTHYSA-N. The full InChI is InChI=1S/C33H52BrFN4O3.H2/c1-8-12-14-15-17-32(6,16-13-9-2)21-42-31-37-29-25(30(38-31)39-18-19-41-22-33(7,40)20-39)24(11-4)28(26(34)27(29)35)36-23(5)10-3;/h11,23,40H,8-10,12-22H2,1-7H3;1H/b24-11-,36-28-;/t23?,32?,33-;/m1./s1.
What are the key properties of (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen?
(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen has a molecular weight of 653.72 g/mol, XLogP of 8.55, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen is sourced from PubChem (CID 172596142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).