N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine

C38H38FN7O2 — CID 134275153

IUPACN-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc32)[nH]1
InChIInChI=1S/C38H38FN7O2/c1-2-11-40-21-35-42-19-30(44-35)25-15-27(39)36-32-16-26-14-23(29-20-43-37(45-29)28-6-3-12-41-28)9-10-31(26)46(32)38(48-34(36)18-25)24-8-7-22-5-4-13-47-33(22)17-24/h7-10,14-20,28,38,40-41H,2-6,11-13,21H2,1H3,(H,42,44)(H,43,45)/t28-,38?/m0/s1
InChIKeyWNSJNZHNJAICHN-XRTOLJPQSA-N
MW643.77 g/mol
LogP7.42
Rot. Bonds8

About N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine

N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine (PubChem CID 134275153) has the molecular formula C38H38FN7O2 and a molecular weight of 643.77 g/mol. Its IUPAC name is N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
PubChem CID134275153
Molecular FormulaC38H38FN7O2
Molecular Weight643.77 g/mol
Exact Mass643.31
IUPAC NameN-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc32)[nH]1
InChIInChI=1S/C38H38FN7O2/c1-2-11-40-21-35-42-19-30(44-35)25-15-27(39)36-32-16-26-14-23(29-20-43-37(45-29)28-6-3-12-41-28)9-10-31(26)46(32)38(48-34(36)18-25)24-8-7-22-5-4-13-47-33(22)17-24/h7-10,14-20,28,38,40-41H,2-6,11-13,21H2,1H3,(H,42,44)(H,43,45)/t28-,38?/m0/s1
InChIKeyWNSJNZHNJAICHN-XRTOLJPQSA-N
XLogP7.42
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine (CID 134275153) is N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OCCC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc32)[nH]1.
What is the InChIKey of N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is WNSJNZHNJAICHN-XRTOLJPQSA-N. The full InChI is InChI=1S/C38H38FN7O2/c1-2-11-40-21-35-42-19-30(44-35)25-15-27(39)36-32-16-26-14-23(29-20-43-37(45-29)28-6-3-12-41-28)9-10-31(26)46(32)38(48-34(36)18-25)24-8-7-22-5-4-13-47-33(22)17-24/h7-10,14-20,28,38,40-41H,2-6,11-13,21H2,1H3,(H,42,44)(H,43,45)/t28-,38?/m0/s1.
What are the key properties of N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 643.77 g/mol, XLogP of 7.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[6-(3,4-dihydro-2H-chromen-7-yl)-1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 134275153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).