(2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide

C32H28F4N4O3 — CID 162080204

IUPAC(2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(Cc1ccc2c(c1)cc1n2[C@H](c2c(F)c(F)cc(F)c2F)Oc2cc(NC(=O)[C@@H]3CCCN3)ccc2-1)[C@@H]1CCCN1
InChIInChI=1S/C32H28F4N4O3/c33-20-15-21(34)30(36)28(29(20)35)32-40-24-8-5-16(12-26(41)22-3-1-9-37-22)11-17(24)13-25(40)19-7-6-18(14-27(19)43-32)39-31(42)23-4-2-10-38-23/h5-8,11,13-15,22-23,32,37-38H,1-4,9-10,12H2,(H,39,42)/t22-,23-,32-/m0/s1
InChIKeyGRLOOZXTGROLMO-HYUGZUBYSA-N
MW592.59 g/mol
LogP5.36
Rot. Bonds6

About (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide

(2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 162080204) has the molecular formula C32H28F4N4O3 and a molecular weight of 592.59 g/mol. Its IUPAC name is (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide
PubChem CID162080204
Molecular FormulaC32H28F4N4O3
Molecular Weight592.59 g/mol
Exact Mass592.21
IUPAC Name(2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(Cc1ccc2c(c1)cc1n2[C@H](c2c(F)c(F)cc(F)c2F)Oc2cc(NC(=O)[C@@H]3CCCN3)ccc2-1)[C@@H]1CCCN1
InChIInChI=1S/C32H28F4N4O3/c33-20-15-21(34)30(36)28(29(20)35)32-40-24-8-5-16(12-26(41)22-3-1-9-37-22)11-17(24)13-25(40)19-7-6-18(14-27(19)43-32)39-31(42)23-4-2-10-38-23/h5-8,11,13-15,22-23,32,37-38H,1-4,9-10,12H2,(H,39,42)/t22-,23-,32-/m0/s1
InChIKeyGRLOOZXTGROLMO-HYUGZUBYSA-N
XLogP5.36
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 145420622
N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
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CID 55119315
(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 22691464
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CID 113266184
(2R)-N-(3,4,5-trifluorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119707989
N-(3,4,5-trifluorophenyl)azepane-2-carboxamide
CID 64569548
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CID 107641757
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CID 115733745
N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049
(2S)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide (CID 162080204) is (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide is O=C(Cc1ccc2c(c1)cc1n2[C@H](c2c(F)c(F)cc(F)c2F)Oc2cc(NC(=O)[C@@H]3CCCN3)ccc2-1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is GRLOOZXTGROLMO-HYUGZUBYSA-N. The full InChI is InChI=1S/C32H28F4N4O3/c33-20-15-21(34)30(36)28(29(20)35)32-40-24-8-5-16(12-26(41)22-3-1-9-37-22)11-17(24)13-25(40)19-7-6-18(14-27(19)43-32)39-31(42)23-4-2-10-38-23/h5-8,11,13-15,22-23,32,37-38H,1-4,9-10,12H2,(H,39,42)/t22-,23-,32-/m0/s1.
What are the key properties of (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 592.59 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162080204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).