12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine

C29H27F2N7O — CID 66837301

IUPAC12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1c2n(c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc13)COc1cc(-c3cnc([C@@H]4C[C@@H](F)CN4)[nH]3)ccc1-2
InChIInChI=1S/C29H27F2N7O/c30-17-10-21(33-11-17)29-35-13-23(37-29)16-3-5-18-25(9-16)39-14-38-24-6-4-15(8-19(24)26(31)27(18)38)22-12-34-28(36-22)20-2-1-7-32-20/h3-6,8-9,12-13,17,20-21,32-33H,1-2,7,10-11,14H2,(H,34,36)(H,35,37)/t17-,20+,21+/m1/s1
InChIKeyVTRQTVYYMVWSHZ-QMMLZNLJSA-N
MW527.58 g/mol
LogP5.37
Rot. Bonds4

About 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine

12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 66837301) has the molecular formula C29H27F2N7O and a molecular weight of 527.58 g/mol. Its IUPAC name is 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID66837301
Molecular FormulaC29H27F2N7O
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1c2n(c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc13)COc1cc(-c3cnc([C@@H]4C[C@@H](F)CN4)[nH]3)ccc1-2
InChIInChI=1S/C29H27F2N7O/c30-17-10-21(33-11-17)29-35-13-23(37-29)16-3-5-18-25(9-16)39-14-38-24-6-4-15(8-19(24)26(31)27(18)38)22-12-34-28(36-22)20-2-1-7-32-20/h3-6,8-9,12-13,17,20-21,32-33H,1-2,7,10-11,14H2,(H,34,36)(H,35,37)/t17-,20+,21+/m1/s1
InChIKeyVTRQTVYYMVWSHZ-QMMLZNLJSA-N
XLogP5.37
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 66837301) is 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is Fc1c2n(c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc13)COc1cc(-c3cnc([C@@H]4C[C@@H](F)CN4)[nH]3)ccc1-2.
What is the InChIKey of 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is VTRQTVYYMVWSHZ-QMMLZNLJSA-N. The full InChI is InChI=1S/C29H27F2N7O/c30-17-10-21(33-11-17)29-35-13-23(37-29)16-3-5-18-25(9-16)39-14-38-24-6-4-15(8-19(24)26(31)27(18)38)22-12-34-28(36-22)20-2-1-7-32-20/h3-6,8-9,12-13,17,20-21,32-33H,1-2,7,10-11,14H2,(H,34,36)(H,35,37)/t17-,20+,21+/m1/s1.
What are the key properties of 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 527.58 g/mol, XLogP of 5.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-3-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 66837301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).