(Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine

C32H40FN7O — CID 66837474

IUPAC(Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine
SMILESCCCC1Oc2cc(-c3cnc([C@@H]4CCCN4C[C@@H](N)C(C)C)[nH]3)ccc2-c2c(F)c3cc(/C(N)=C/N)ccc3n21
InChIInChI=1S/C32H40FN7O/c1-4-6-29-40-26-11-9-19(23(35)15-34)13-22(26)30(33)31(40)21-10-8-20(14-28(21)41-29)25-16-37-32(38-25)27-7-5-12-39(27)17-24(36)18(2)3/h8-11,13-16,18,24,27,29H,4-7,12,17,34-36H2,1-3H3,(H,37,38)/b23-15-/t24-,27+,29?/m1/s1
InChIKeyCDBRCGGQSAWHJP-FKZIAIAGSA-N
MW557.72 g/mol
LogP5.86
Rot. Bonds8

About (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine

(Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine (PubChem CID 66837474) has the molecular formula C32H40FN7O and a molecular weight of 557.72 g/mol. Its IUPAC name is (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine
PubChem CID66837474
Molecular FormulaC32H40FN7O
Molecular Weight557.72 g/mol
Exact Mass557.33
IUPAC Name(Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine
SMILESCCCC1Oc2cc(-c3cnc([C@@H]4CCCN4C[C@@H](N)C(C)C)[nH]3)ccc2-c2c(F)c3cc(/C(N)=C/N)ccc3n21
InChIInChI=1S/C32H40FN7O/c1-4-6-29-40-26-11-9-19(23(35)15-34)13-22(26)30(33)31(40)21-10-8-20(14-28(21)41-29)25-16-37-32(38-25)27-7-5-12-39(27)17-24(36)18(2)3/h8-11,13-16,18,24,27,29H,4-7,12,17,34-36H2,1-3H3,(H,37,38)/b23-15-/t24-,27+,29?/m1/s1
InChIKeyCDBRCGGQSAWHJP-FKZIAIAGSA-N
XLogP5.86
TPSA124.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine with MolForge

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Related Compounds

Elbasvir
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2-Aminobenzimidazole, 12
CID 17755723
4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57330524
US11053243, Example 189a
CID 68052878
methyl N-[1-[2-[5-[12-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 75250792
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76685196
methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955707
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-propan-2-ylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955739
methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955740
methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955742
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955743

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine?
The IUPAC name of (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine (CID 66837474) is (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine.
What is the SMILES notation for (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine?
The canonical SMILES for (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine is CCCC1Oc2cc(-c3cnc([C@@H]4CCCN4C[C@@H](N)C(C)C)[nH]3)ccc2-c2c(F)c3cc(/C(N)=C/N)ccc3n21.
What is the InChIKey of (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine?
The InChIKey is CDBRCGGQSAWHJP-FKZIAIAGSA-N. The full InChI is InChI=1S/C32H40FN7O/c1-4-6-29-40-26-11-9-19(23(35)15-34)13-22(26)30(33)31(40)21-10-8-20(14-28(21)41-29)25-16-37-32(38-25)27-7-5-12-39(27)17-24(36)18(2)3/h8-11,13-16,18,24,27,29H,4-7,12,17,34-36H2,1-3H3,(H,37,38)/b23-15-/t24-,27+,29?/m1/s1.
What are the key properties of (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine?
(Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine has a molecular weight of 557.72 g/mol, XLogP of 5.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-fluoro-6-propyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]ethene-1,2-diamine is sourced from PubChem (CID 66837474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).